-
Notifications
You must be signed in to change notification settings - Fork 0
/
ANHLIN.FORT10
1275 lines (1275 loc) · 43.3 KB
/
ANHLIN.FORT10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
747
748
749
750
751
752
753
754
755
756
757
758
759
760
761
762
763
764
765
766
767
768
769
770
771
772
773
774
775
776
777
778
779
780
781
782
783
784
785
786
787
788
789
790
791
792
793
794
795
796
797
798
799
800
801
802
803
804
805
806
807
808
809
810
811
812
813
814
815
816
817
818
819
820
821
822
823
824
825
826
827
828
829
830
831
832
833
834
835
836
837
838
839
840
841
842
843
844
845
846
847
848
849
850
851
852
853
854
855
856
857
858
859
860
861
862
863
864
865
866
867
868
869
870
871
872
873
874
875
876
877
878
879
880
881
882
883
884
885
886
887
888
889
890
891
892
893
894
895
896
897
898
899
900
901
902
903
904
905
906
907
908
909
910
911
912
913
914
915
916
917
918
919
920
921
922
923
924
925
926
927
928
929
930
931
932
933
934
935
936
937
938
939
940
941
942
943
944
945
946
947
948
949
950
951
952
953
954
955
956
957
958
959
960
961
962
963
964
965
966
967
968
969
970
971
972
973
974
975
976
977
978
979
980
981
982
983
984
985
986
987
988
989
990
991
992
993
994
995
996
997
998
999
1000
C PROGRAM ANHLIN
C**********************************************************
c Moved to PSI area on 2/4/89 by clj.
C**********************************************************
C***LAST UPDATED ON FEBRUARY 11, 1988 BY YUKIO YAMAGUCHI***
C**********************************************************
SUBROUTINE LTYPLI(ZETA,CXY,F3Q,CLTYP)
C THE CALCULATION OF L-TYPE DOUBLING CONSTANTS
C FOR A LINEAR POLYATOMIC MOLECULE
IMPLICIT REAL*8 (A-H,O-Z)
DIMENSION ZETA(N3N,N3N,3),CXY(3,3,N3N),F3Q(N3N,N3N,N3N)
DIMENSION CLTYP(N3N,3,3)
DIMENSION CCC(3,3)
COMMON/VIB101/NATOM,N3N,NATRI,ILIN,NVIB
COMMON/VIB106/ROTAA(3),ROTGC(3),ROTCM(3),ROTMH(3)
COMMON/VIB108/IAXIS(3),NDEG(150),NDAB(150,5),IMAG(150)
COMMON/VIB109/CLIMIT,FLIM1,FLIM2
COMMON/VIB203/IOFF(150),IPRNT
COMMON/VIB204/SQM(150),ROOT(150),FREQ(150)
COMMON/VIB205/IFREQ,NFRQ(150)
DATA A00,HALF,ONE,TWO / 0.0D+00 , 0.5D+00 , 1.0D+00 , 2.0D+00 /
DATA WLIMIT / 1.0D-02 /
DATA DLIMIT / 1.0D-02 /
DATA PI,CL / 3.1415926536D+00 , 2.99792458D+00 /
1 FORMAT(//,2X,' ***********************************'/
1 2X,' ***THE L-TYPE DOUBLING CONSTANTS***'/
2 2X,' ***********************************')
2 FORMAT(//,2X,' ZETA MATRIX, IABC = ',I5/)
3 FORMAT(2X,I5,4F10.5)
4 FORMAT(//,2X,' QE(T) VALU'/)
5 FORMAT(2X,' QVIB',5X,' IVIB',7X,' FREQENCY',9X,' HARMONIC',
1 14X,' ANHARMONIC',12X,' TOTAL',14X,' TOTAL'/
2 24X,' IN CM-1',10X,' IN CM-1',15X,' IN CM-1',
3 15X,' IN CM-1',12X,' IN MHZ'/)
6 FORMAT(2X,I5,5X,I5,8X,F10.5,F20.10,3X,F20.10,3X,F20.10,3X,F20.10)
7 FORMAT(//,2X,' DE = ',F20.10/
1 2X,' BE = ',F20.10/)
8 FORMAT(//,2X,' QET = ',F20.10/
1 2X,' AET = ',F20.10/)
9 FORMAT(//,2X,' VALU4H = ',F20.10/
1 2X,' VALU4A = ',F20.10/
2 2X,' VALU4 = ',F20.10/
3 2X,' VALU4X = ',F20.10/)
10 FORMAT(//,2X,' VALU8T = ',F20.10/
1 2X,' VALU8S = ',F20.10/
2 2X,' VALU8 = ',F20.10/)
11 FORMAT(//,2X,' VALU9T = ',F20.10/
1 2X,' VALU9S = ',F20.10/
2 2X,' VALU9SP= ',F20.10/
3 2X,' VALU9 = ',F20.10/)
12 FORMAT(//,2X,' IVIB = ',I5/
1 2X,' VALU1 = ',F20.10/
2 2X,' VALU2 = ',F20.10/
3 2X,' VALU3 = ',F20.10/
4 2X,' VALU4 = ',F20.10/
5 2X,' VALU5 = ',F20.10/
6 2X,' VALU6 = ',F20.10/
7 2X,' VALU7 = ',F20.10/
8 2X,' VALU8 = ',F20.10/
9 2X,' VALU9 = ',F20.10/
A 2X,' VALU10 = ',F20.10/
B 2X,' QJT = ',F20.10/
C 2X,' VALUH = ',F20.10/
D 2X,' VALUA = ',F20.10/
E 2X,' VALUT = ',F20.10/)
13 FORMAT(//,2X,' QJ(T) VALU'/)
14 FORMAT(2X,' QVIB',5X,' IVIB',7X,' FREQENCY',9X,' HARMONIC',
1 14X,' ANHARMONIC',12X,' TOTAL',14X,' TOTAL'/
2 24X,' IN CM-1',10X,' IN D-07 CM-1',10X,' IN D-07 CM-1',
3 10X,' IN D-07 CM-1',7X,' IN KHZ'/)
15 FORMAT(//,2X,' QK(T) VALU'/)
C
C%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
C% HIGHER-ORDER L-TYPE DOUBLING CONSTANTS FOR LINEAR MOLEUCLES %
C% REFERENCE : J.K.G. WATSON, J. MOL. SPECTROSC. 101,83 (1983). %
C% %
C% NOTE : %
C% ZETA(S,T)=-ZETA(T,S) %
C% IN THIS SUBROUTINE ZETA(S,T) HAS BEEN USED. %
C%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
C
WRITE(6,1)
C
C NOTE : THE MOLECULAR AXIS IS CHOSEN AS THE Z AXIS
IXX=1
IYY=2
IZZ=3
IF(IPRNT.LE.2) GO TO 201
DO 101 IABC=1,3
WRITE(6,2) IABC
CALL MATOUT(ZETA(1,1,IABC),N3N,N3N,NVIB,NVIB,6)
101 CONTINUE
IF(IPRNT.GT.2) THEN
DO 150 IABC=1,NVIB
WRITE(6,*) ' IABC = ',IABC
DO 149 I=1,3
DO 149 J=1,3
CCC(I,J)=CXY(I,J,IABC)*1.0D+07
149 CONTINUE
CALL MATOUT(CCC,3,3,3,3,6)
150 CONTINUE
END IF
C
C:::::::::::::::::::::::::::::::
C:::ONLY FOR DEGENERATE MODES:::
C:::::::::::::::::::::::::::::::
201 CONTINUE
C CALCULATION OF Q(E)
CALL ZERO(CLTYP,N3N*9)
C***********************************************************************
C***FOLLOWINGS ARE FOR AN ALTERNATE EXPRESSION *
C***THEY ARE TESTED TO GIVE THE SAME RESULTS *
C***********************************************************************
C* DO 103 IVIB=1,NVIB *
C* IF(NDEG(IVIB).EQ.1) GO TO 103 *
C* FRQI=FREQ(IVIB) *
C* FRQI2=FRQI*FRQI *
C *
C SUM OVER NON-DEGENERATE MODES *
C* VALU2=A00 *
C* DO 102 JVIB=1,NVIB *
C* IF(NDEG(JVIB).NE.1) GO TO 102 *
C* FRQJ=FREQ(JVIB) *
C* FRQJ2=FRQJ*FRQJ *
C* FACT2=(FRQI2*3.0D+00+FRQJ2)/(FRQI2-FRQJ2) *
C* VALU2=VALU2+(ZETA(IVIB,JVIB,IXX)**2+ZETA(IVIB,JVIB,IYY)**2)*FACT2*
C*102 CONTINUE *
C* VALUH=-(VALU2*ROTCM(IXX)*ROTCM(IXX)*TWO)/FRQI *
C* VALUA=A00 *
C* VALUT=VALUH+VALUA *
C* CLTYP(IVIB,1,1)=VALUH *
C* CLTYP(IVIB,2,1)=VALUA *
C* CLTYP(IVIB,3,1)=VALUT *
C* IF(IPRNT.LE.2) GO TO 103 *
C* WRITE(6,3) IVIB,FRQI,VALUH,VALUA,VALUT *
C*103 CONTINUE *
C***********************************************************************
C
BE=ROTCM(IXX)
BE2=BE*BE
DO 105 IVIB=1,NVIB
IF(NDEG(IVIB).EQ.1) GO TO 105
FRQI=FREQ(IVIB)
FRQI2=FRQI*FRQI
C
C SUM OVER NON-DEGENERATE MODES
VALU2=ONE
DO 104 JVIB=1,NVIB
IF(NDEG(JVIB).NE.1) GO TO 104
FRQJ=FREQ(JVIB)
FRQJ2=FRQJ*FRQJ
FACT2=(FRQI2*4.0D+00)/(FRQJ2-FRQI2)
VALU2=VALU2+(ZETA(IVIB,JVIB,IXX)**2+ZETA(IVIB,JVIB,IYY)**2)*FACT2
104 CONTINUE
VALUH=(VALU2*BE2*TWO)/FRQI
VALUA=A00
VALUT=VALUH+VALUA
CLTYP(IVIB,1,1)=VALUH
CLTYP(IVIB,2,1)=VALUA
CLTYP(IVIB,3,1)=VALUT
IF(IPRNT.LE.2) GO TO 105
WRITE(6,3) IVIB,FRQI,VALUH,VALUA,VALUT
105 CONTINUE
C
WRITE(6,4)
WRITE(6,5)
DO 106 II=1,NVIB
IVIB=NFRQ(II)
IF(NDEG(IVIB).LE.1) GO TO 106
FRQI=FREQ(IVIB)
VALUH=CLTYP(IVIB,1,1)
VALUA=CLTYP(IVIB,2,1)
VALUT=CLTYP(IVIB,3,1)
VALUM=VALUT*CL*1.0D+04
WRITE(6,6) II,IVIB,FRQI,VALUH,VALUA,VALUT,VALUM
106 CONTINUE
C
C HIGHER-ORDER L-TYPE DOUBLING CONSTANTS
VALU0=A00
DO 107 IVIB=1,NVIB
IF(NDEG(IVIB).NE.1) GO TO 107
FRQI=FREQ(IVIB)
FACT=CXY(IXX,IXX,IVIB)*CXY(IXX,IXX,IVIB)
VALU0=VALU0+FACT*FRQI
107 CONTINUE
DE=VALU0*HALF
BE=ROTCM(IXX)
BE2=BE*BE
BE4=BE2*BE2
IF(IPRNT.GT.2) THEN
WRITE(6,7) DE,BE
END IF
C
DO 130 IVIB=1,NVIB
IF(NDEG(IVIB).LE.1) GO TO 130
FRQI=FREQ(IVIB)
FRQI2=FRQI*FRQI
FRQI3=FRQI2*FRQI
FRQI4=FRQI2*FRQI2
C
C CALCULATE QE(T) AND AE(T)
C 1ST , 2ND AND 3RD TERMS
VAL1=A00
VAL2=A00
DO 111 JVIB=1,NVIB
IF(NDEG(JVIB).NE.1) GO TO 111
FRQJ=FREQ(JVIB)
FRQJ2=FRQJ*FRQJ
DNUM=(FRQI2*3.0D+00+FRQJ2)
FACT=(ZETA(JVIB,IVIB,IXX)**2+ZETA(JVIB,IVIB,IYY)**2)
DNOM=(FRQJ2-FRQI2)
VAL1=VAL1+(FACT*DNUM)/DNOM
VAL2=VAL2+CXY(IXX,IXX,JVIB)*F3Q(JVIB,IVIB,IVIB)
111 CONTINUE
QET=VAL1*BE2*TWO/FRQI
AET=QET*HALF-VAL2*HALF
IF(IPRNT.GT.2) THEN
WRITE(6,8) QET,AET
END IF
C
VALU1=-(4.0D+00*DE*QET)/BE
VALU2=(TWO*BE4)/FRQI3
VALU3=BE2*(AET*TWO-QET)/FRQI2
C
C 4TH , 5TH AND 6TH TERMS
VAL4=A00
VAL5=A00
VAL6=A00
DO 112 JVIB=1,NVIB
IF(NDEG(JVIB).NE.1) GO TO 112
FRQJ=FREQ(JVIB)
FRQJ2=FRQJ*FRQJ
FRQJH=DSQRT(FRQJ)
FACT4=(ZETA(JVIB,IVIB,IXX)**2+ZETA(JVIB,IVIB,IYY)**2)
DNUM4=FACT4*(FRQJ2+FRQI2)
DNOM4=(FRQJ2-FRQI2)**2
VAL4=VAL4+DNUM4/DNOM4
DNUM5=CXY(IXX,IXX,JVIB)*(ZETA(JVIB,IVIB,IXX)+ZETA(JVIB,IVIB,IYY))
1 *FRQJ**(1.50D+00)
DNOM5=(FRQJ2-FRQI2)
VAL5=VAL5+DNUM5/DNOM5
VAL6=VAL6+CXY(IXX,IXX,JVIB)*(ZETA(JVIB,IVIB,IXX)
1 +ZETA(JVIB,IVIB,IYY))/FRQJH
112 CONTINUE
VALU4H=-(8.0D+00*BE2*QET)*VAL4
VALU4A=(4.0D+00*BE2*VAL2)*VAL4
VALU4=VALU4H+VALU4A
VALU5=-(12.0D+00*BE*FRQI)*(VAL5*VAL5)
VALU6=-(8.0D+00*BE*FRQI)*(VAL5*VAL6)
IF(IPRNT.GT.2) THEN
VALU4X=-(4.0D+00*BE2*(TWO*AET+QET))*VAL4
WRITE(6,9) VALU4H,VALU4A,VALU4,VALU4X
END IF
C
C 7TH TERM
VAL7=A00
DO 115 JVIB=1,NVIB
IF(NDEG(JVIB).NE.1) GO TO 115
FRQJ=FREQ(JVIB)
FRQJ2=FRQJ*FRQJ
DO 114 KVIB=1,NVIB
IF(NDEG(KVIB).NE.1) GO TO 114
FRQK=FREQ(KVIB)
FRQK2=FRQK*FRQK
FRQKH=DSQRT(FRQK)
DO 113 LVIB=1,NVIB
IF(NDEG(LVIB).NE.1) GO TO 113
FRQL=FREQ(LVIB)
FRQL2=FRQL*FRQL
FRQLH=DSQRT(FRQL)
DNUM=CXY(IXX,IXX,JVIB)*F3Q(JVIB,KVIB,LVIB)
1 *(ZETA(KVIB,IVIB,IXX)+ZETA(KVIB,IVIB,IYY))
2 *(ZETA(LVIB,IVIB,IXX)+ZETA(LVIB,IVIB,IYY))* FRQKH*FRQLH
DNOM=(FRQK2-FRQI2)*(FRQL2-FRQI2)
VAL7=VAL7+DNUM/DNOM
113 CONTINUE
114 CONTINUE
115 CONTINUE
VALU7=-(VAL7*BE2*FRQI)*8.0D+00
C
C 8TH TERM
VAL8T=A00
VAL8S=A00
DO 117 JVIB=1,NVIB
IF(NDEG(JVIB).NE.2) GO TO 117
FRQJ=FREQ(JVIB)
FRQJ2=FRQJ*FRQJ
IF(DABS(FRQI-FRQJ).LE.DLIMIT) GO TO 117
VAL8T=VAL8T+(FRQI2*3.0D+00+FRQJ2)/(FRQI2-FRQJ2)
DO 116 KVIB=1,NVIB
IF(NDEG(KVIB).NE.1) GO TO 116
FRQK=FREQ(KVIB)
FRQK2=FRQK*FRQK
DNOMS=(FRQK2-FRQI2)
VAL8S=VAL8S+(ZETA(KVIB,IVIB,IXX)+ZETA(KVIB,IVIB,IYY))
1 *(ZETA(KVIB,JVIB,IXX)+ZETA(KVIB,JVIB,IYY))/DNOMS
116 CONTINUE
117 CONTINUE
VAL8T=VAL8T*HALF
VAL8S=VAL8S*HALF
VALU8=-(BE4*FRQI*VAL8T*VAL8S*VAL8S)*32.0D+00
IF(IPRNT.GT.2) THEN
WRITE(6,10) VAL8T,VAL8S,VALU8
END IF
C
C 9TH TERM
VAL9T=A00
VAL9S=A00
VAL9SP=A00
DO 120 JVIB=1,NVIB
IF(NDEG(JVIB).NE.2) GO TO 120
FRQJ=FREQ(JVIB)
FRQJ2=FRQJ*FRQJ
IF(DABS(FRQI-FRQJ).LE.DLIMIT) GO TO 120
VAL9T=VAL9T+DSQRT(FRQI3*FRQJ)/(FRQI2-FRQJ2)
DO 118 KVIB=1,NVIB
IF(NDEG(KVIB).NE.1) GO TO 118
FRQK=FREQ(KVIB)
FRQK2=FRQK*FRQK
DNOMS=FRQK2-FRQI2
VAL9S=VAL9S+(ZETA(KVIB,IVIB,IXX)+ZETA(KVIB,IVIB,IYY))
1 *(ZETA(KVIB,JVIB,IXX)+ZETA(KVIB,JVIB,IYY))/DNOMS
118 CONTINUE
DO 119 LVIB=1,NVIB
IF(NDEG(LVIB).NE.1) GO TO 119
VAL9SP=VAL9SP+CXY(IXX,IXX,LVIB)*F3Q(LVIB,IVIB,JVIB)
119 CONTINUE
120 CONTINUE
VAL9T=VAL9T*HALF
VAL9S=VAL9S*HALF
VAL9SP=VAL9SP*HALF
VALU9=(BE2*VAL9T*VAL9S*VAL9SP)*16.0D+00
IF(IPRNT.GT.2) THEN
WRITE(6,11) VAL9T,VAL9S,VAL9SP,VALU9
END IF
C
VAL10=A00
DO 121 JVIB=1,NVIB
IF(NDEG(JVIB).NE.1) GO TO 121
FRQJ=FREQ(JVIB)
FRQJ2=FRQJ*FRQJ
FRQJ4=FRQJ2*FRQJ2
DNOM10=FRQI*(FRQJ2-FRQI2)**3
DNUM10=(ZETA(JVIB,IVIB,IXX)**2+ZETA(JVIB,IVIB,IYY)**2)
1 *(FRQJ4+FRQJ2*FRQI2*10.0D+00+FRQI4*5.0D+00)
VAL10=VAL10+DNUM10/DNOM10
121 CONTINUE
VALU10=-(VAL10*BE4)*8.0D+00
C
VALUH=VALU1+VALU2+VALU4H+VALU5+VALU6+VALU8
VALUA=VALU3+VALU4A+VALU7+VALU9
QJT=VALU1+VALU2+VALU3+VALU4+VALU5+VALU6+VALU7+VALU8+VALU9
IF(IPRNT.GT.2) THEN
VALU1=VALU1*1.0D+08
VALU2=VALU2*1.0D+08
VALU3=VALU3*1.0D+08
VALU4=VALU4*1.0D+08
VALU5=VALU5*1.0D+08
VALU6=VALU6*1.0D+08
VALU7=VALU7*1.0D+08
VALU8=VALU8*1.0D+08
VALU9=VALU9*1.0D+08
VALU10=VALU10*1.0D+08
VALUH=VALUH*1.0D+08
VALUA=VALUA*1.0D+08
C
VALUTX=VALUH+VALUA
WRITE(6,12) IVIB,VALU1,VALU2,VALU3,VALU4,VALU5,VALU6,VALU7,
1 VALU8,VALU9,VALU10,QJT,VALUH,VALUA,VALUTX
END IF
CLTYP(IVIB,1,2)=VALUH
CLTYP(IVIB,2,2)=VALUA
CLTYP(IVIB,3,2)=QJT
QKT=-QJT+VALU10
CLTYP(IVIB,1,3)=-VALUH+VALU10
CLTYP(IVIB,2,3)=-VALUA
CLTYP(IVIB,3,3)=QKT
C
130 CONTINUE
C
WRITE(6,13)
WRITE(6,14)
DO 132 II=1,NVIB
IVIB=NFRQ(II)
IF(NDEG(IVIB).LE.1) GO TO 132
FRQI=FREQ(IVIB)
VALUH=CLTYP(IVIB,1,2)*1.0D+07
VALUA=CLTYP(IVIB,2,2)*1.0D+07
VALUT=CLTYP(IVIB,3,2)*1.0D+07
VALUM=VALUT*CL
WRITE(6,6) II,IVIB,FRQI,VALUH,VALUA,VALUT,VALUM
132 CONTINUE
WRITE(6,15)
WRITE(6,14)
DO 133 II=1,NVIB
IVIB=NFRQ(II)
IF(NDEG(IVIB).LE.1) GO TO 133
FRQI=FREQ(IVIB)
VALUH=CLTYP(IVIB,1,3)*1.0D+07
VALUA=CLTYP(IVIB,2,3)*1.0D+07
VALUT=CLTYP(IVIB,3,3)*1.0D+07
VALUM=VALUT*CL
WRITE(6,6) II,IVIB,FRQI,VALUH,VALUA,VALUT,VALUM
133 CONTINUE
C
RETURN
END
SUBROUTINE ROVLIR(ZETA,AXY,F3Q,EE,RVCNST)
C THE CALCULATION OF VIBRATION-ROTATION INTERACTION CONSTANTS
C FOR A LINEAR POLYATOMIC MOLECULE
IMPLICIT REAL*8 (A-H,O-Z)
CHARACTER*1 RAXIS
CHARACTER*25 RTYPE
DIMENSION F3Q(N3N,N3N,N3N),ZETA(N3N,N3N,3),AXY(3,3,N3N)
DIMENSION EE(N3N,N3N),RVCNST(NVIB,3)
COMMON/VIB101/NATOM,N3N,NATRI,ILIN,NVIB
COMMON/VIB103/PARA,WAVE,CONST,CYCL,CONV
COMMON/VIB106/ROTAA(3),ROTGC(3),ROTCM(3),ROTMH(3)
COMMON/VIB108/IAXIS(3),NDEG(150),NDAB(150,5),IMAG(150)
COMMON/VIB109/CLIMIT,FLIM1,FLIM2
COMMON/VIB203/IOFF(150),IPRNT
COMMON/VIB204/SQM(150),ROOT(150),FREQ(150)
COMMON/VIB205/IFREQ,NFRQ(150)
COMMON/VIB206/RAXIS(3),RTYPE(6)
COMMON/VIB209/SALP(3)
DATA PH,AVN / 6.626176D+00 , 6.022045D+00 /
DATA PI,CL / 3.1415926536D+00 , 2.99792458D+00 /
DATA A00,HALF,ONE,TWO / 0.0D+00 , 0.5D+00 , 1.0D+00 , 2.0D+00 /
DATA WLIMIT / 1.0D+00 /
DATA ZLIMIT / 1.0D-05 /
1 FORMAT(//,2X,' **************************************************'
1 /,2X,' ***THE VIBRATION-ROTATION INTERACTION CONSTANTS***'
2 /,2X,' **************************************************'
3 )
2 FORMAT(//,2X,' ZETA MATRIX, IABC = ',I5/)
3 FORMAT(//,2X,' F3(QI*QJ*QK) MATRIX (IN CM-1), IVIB = ',I5/)
4 FORMAT(//,2X,' AXY MATRIX, IVIB = ',I5/)
5 FORMAT(//,2X,' QVIB',5X,' IVIB',10X,' A',21X,' B'/
1 27X,' IN CM-1',15X,' IN CM-1'/)
6 FORMAT(2X,I5,5X,I5,3X,F20.10,3X,F20.10)
7 FORMAT(//,2X,' PRINCIPAL MOMENTS OF INERTIA WITH ZERO-POINT VIBRAT
1IONAL CORRECTION'/
2 4X,5H AXIS,9X,11H IN AMU.A+2,9X,10H IN G.CM+2,10X,
3 8H IN CM-1,15X,7H IN MHZ/38X,8H (*D+39)/)
8 FORMAT(8X,A1,3X,3F20.10,F20.5)
9 FORMAT(//,2X,' ::::::::::::::::::::::::::::::::::::'/
1 2X,' :::CORIOLIS RESONANCE IS OBSERVED:::'/
2 2X,' ::::::::::::::::::::::::::::::::::::'/)
10 FORMAT(2X,' RESONANCE LIMIT IS SET TO ',F10.3,' CM-1'/)
C
WRITE(6,1)
RCONST=1.0D-01*PI*DSQRT(CL/(PH*AVN))
IAA=IAXIS(1)
IBB=IAXIS(2)
ICC=IAXIS(3)
NCORIO=0
C
IF(IPRNT.LE.2) GO TO 201
DO 101 IABC=1,3
WRITE(6,2) IABC
CALL MATOUT(ZETA(1,1,IABC),N3N,N3N,N3N,N3N,6)
101 CONTINUE
DO 103 III=1,NVIB
IVIB=NFRQ(III)
WRITE(6,3) IVIB
DO 102 I=1,NVIB
II=NFRQ(I)
DO 102 J=1,NVIB
JJ=NFRQ(J)
EE(I,J)=F3Q(II,JJ,IVIB)
102 CONTINUE
CALL ANHOUT(EE,N3N,N3N,NVIB,NVIB,6)
103 CONTINUE
DO 104 IVIB=1,NVIB
WRITE(6,4) IVIB
CALL MATOUT(AXY(1,1,IVIB),3,3,3,3,6)
104 CONTINUE
C
C::::::::::::::::::::::::::::::
C:::FOR NON-DEGENERATE MODES:::
C::::::::::::::::::::::::::::::
201 CONTINUE
DO 113 IVIB=1,NVIB
IF(NDEG(IVIB).NE.1) GO TO 113
FRQI=FREQ(IVIB)
FRQI2=FRQI*FRQI
VALSA1=(AXY(IAA,IAA,IVIB)**2/ROTAA(1))*0.75D+00
VALSB1=(AXY(IBB,IBB,IVIB)**2/ROTAA(2))*0.75D+00
C SUM OVER DEGENERATE MODES
VALSA2=A00
VALSB2=A00
DO 111 JVIB=1,NVIB
IF(NDEG(JVIB).EQ.1) GO TO 111
FRQJ=FREQ(JVIB)
FRQJ2=FRQJ*FRQJ
IF(DABS(FRQI-FRQJ).LE.CLIMIT) GO TO 203
FACT2=0.5D+00*(FRQI2*3.0D+00+FRQJ2)/(FRQI2-FRQJ2)
GO TO 204
C////////////////////////////////////
C///CORIOLIS RESONANCE CORRECTIONS///
C////////////////////////////////////
203 CONTINUE
FACT2=-(0.25D+00*(FRQI-FRQJ)**2)/(FRQJ*(FRQI+FRQJ))
IF(DABS(ZETA(IVIB,JVIB,IAA)).GT.ZLIMIT.OR.
* DABS(ZETA(IVIB,JVIB,IBB)).GT.ZLIMIT) THEN
NCORIO=NCORIO+1
END IF
C///////////////////////////////
C///END OF CORIOLIS RESONANCE///
C///////////////////////////////
204 CONTINUE
ZFACT=ZETA(IVIB,JVIB,IAA)**2+ZETA(IVIB,JVIB,IBB)**2
VALSA2=VALSA2+FACT2*ZFACT
VALSB2=VALSB2+FACT2*ZFACT
111 CONTINUE
C SUM OVER NON-DEGENERATE MODES
VALSA3=A00
VALSB3=A00
DO 112 JVIB=1,NVIB
IF(NDEG(JVIB).NE.1) GO TO 112
FRQJ=FREQ(JVIB)
FACT3=(FRQI*F3Q(IVIB,IVIB,JVIB)*RCONST)/(FRQJ**(1.5D+00))
VALSA3=VALSA3+AXY(IAA,IAA,JVIB)*FACT3
VALSB3=VALSB3+AXY(IBB,IBB,JVIB)*FACT3
112 CONTINUE
ROTSA=-(VALSA1+VALSA2+VALSA3)*(ROTCM(1)*ROTCM(1)*TWO)/FRQI
ROTSB=-(VALSB1+VALSB2+VALSB3)*(ROTCM(2)*ROTCM(2)*TWO)/FRQI
RVCNST(IVIB,1)=ROTSA
RVCNST(IVIB,2)=ROTSB
113 CONTINUE
C
C::::::::::::::::::::::::::
C:::FOR DEGENERATE MODES:::
C::::::::::::::::::::::::::
DO 115 IVIB=1,NVIB
IF(NDEG(IVIB).EQ.1) GO TO 115
FRQI=FREQ(IVIB)
FRQI2=FRQI*FRQI
VALTA1=A00
VALTB1=A00
VALTA2=A00
VALTB2=A00
VALTA3=A00
VALTB3=A00
C SUM OVER NON-DEGENERATE MODES
DO 114 JVIB=1,NVIB
IF(NDEG(JVIB).NE.1) GO TO 114
FRQJ=FREQ(JVIB)
FRQJ2=FRQJ*FRQJ
IF(DABS(FRQI-FRQJ).LE.CLIMIT) GO TO 205
FACT2=0.5D+00*(FRQI2*3.0D+00+FRQJ2)/(FRQI2-FRQJ2)
GO TO 206
C////////////////////////////////////
C///CORIOLIS RESONANCE CORRECTIONS///
C////////////////////////////////////
205 CONTINUE
FACT2=-(0.25D+00*(FRQI-FRQJ)**2)/(FRQJ*(FRQI+FRQJ))
IF(DABS(ZETA(IVIB,JVIB,IAA)).GT.ZLIMIT.OR.
* DABS(ZETA(IVIB,JVIB,IBB)).GT.ZLIMIT) THEN
NCORIO=NCORIO+1
END IF
C///////////////////////////////
C///END OF CORIOLIS RESONANCE///
C///////////////////////////////
206 CONTINUE
ZFACT=ZETA(IVIB,JVIB,IAA)**2+ZETA(IVIB,JVIB,IBB)**2
VALTA2=VALTA2+FACT2*ZFACT
VALTB2=VALTB2+FACT2*ZFACT
FACT3=(FRQI*F3Q(IVIB,IVIB,JVIB)*RCONST)/(FRQJ**(1.5D+00))
VALTA3=VALTA3+AXY(IAA,IAA,JVIB)*FACT3
VALTB3=VALTB3+AXY(IBB,IBB,JVIB)*FACT3
114 CONTINUE
ROTTA=-(VALTA1+VALTA2+VALTA3)*(ROTCM(1)*ROTCM(1)*TWO)/FRQI
ROTTB=-(VALTB1+VALTB2+VALTB3)*(ROTCM(2)*ROTCM(2)*TWO)/FRQI
RVCNST(IVIB,1)=ROTTA
RVCNST(IVIB,2)=ROTTB
115 CONTINUE
C
C CALCULATE THE ROTATIONAL CONSTANTS
C WITH ZERO-POINT VIBRATIONAL CORRECTION
CALL ZERO(SALP,3)
WRITE(6,5)
DO 120 III=1,NVIB
IVIB=NFRQ(III)
ROTA=RVCNST(IVIB,1)
ROTB=RVCNST(IVIB,2)
SALP(1)=SALP(1)+ROTA
SALP(2)=SALP(2)+ROTB
WRITE(6,6) III,IVIB,ROTA,ROTB
120 CONTINUE
WRITE(6,7)
DO 122 I=1,2
PB=ROTCM(I)-SALP(I)*HALF
PT=CONST/PB
PA=PT*PARA
PC=CYCL/PT
WRITE(6,8) RAXIS(I),PT,PA,PB,PC
122 CONTINUE
C
IF(NCOR.NE.0) THEN
WRITE(6,9)
WRITE(6,10) CLIMIT
END IF
C
RETURN
END
SUBROUTINE CENTLI(BXY,CXY,F3Q,EE)
C THE CALCULATION OF CENTRIFUGAL DISTORTION CONSTANTS
C FOR A LINEAR POLYATOMIC MOLECULE
IMPLICIT REAL*8 (A-H,O-Z)
DIMENSION BXY(3,3,N3N),CXY(3,3,N3N)
DIMENSION F3Q(N3N,N3N,N3N),EE(N3N,N3N)
COMMON/VIB101/NATOM,N3N,NATRI,ILIN,NVIB
COMMON/VIB106/ROTAA(3),ROTGC(3),ROTCM(3),ROTMH(3)
COMMON/VIB108/IAXIS(3),NDEG(150),NDAB(150,5),IMAG(150)
COMMON/VIB203/IOFF(150),IPRNT
COMMON/VIB204/SQM(150),ROOT(150),FREQ(150)
COMMON/VIB205/IFREQ,NFRQ(150)
COMMON/VIB207/TABCD(3,3,3,3),PABC(3,3,3)
COMMON/VIB208/TAABB(3,3),TABAB(3,3)
DATA WLIMIT / 1.0D+00 /
DATA CL / 2.99792458D+00 /
DATA A00,HALF,ONE,TWO / 0.0D+00 , 0.5D+00 , 1.0D+00 , 2.0D+00 /
1 FORMAT(//,2X,' ******************************************'/
1 2X,' ***THE CENTRIFUGAL DISTORTION CONSTANTS***'/
2 2X,' ******************************************')
2 FORMAT(//,2X,' F3(QI*QJ*QK) MATRIX (IN CM-1), IVIB = ',I5/)
3 FORMAT(//,2X,' TAABB MATRIX FROM BXY MATRICES (IN CM-1)'/)
4 FORMAT(//,2X,' TABAB MATRIX FROM BXY MATRICES (IN CM-1)'/)
5 FORMAT(//,2X,' FOR A LINEAR POLYATOMIC MOLECULE'/
1 2X,' DJ = ',F20.10,' D-10 CM-1',
2 10X,' DJ = ',F20.10,' MHZ'/)
6 FORMAT(2X,' HJ = ',F20.10,' D-10 CM-1',
1 10X,' HJ = ',F20.10,' HZ'/)
C
WRITE(6,1)
C ELEMENTS OF F3Q ARE IN CM-1
IF(IPRNT.LE.2) GO TO 201
DO 102 III=1,NVIB
IVIB=NFRQ(III)
WRITE(6,2) IVIB
DO 101 I=1,NVIB
II=NFRQ(I)
DO 101 J=1,NVIB
JJ=NFRQ(J)
EE(I,J)=F3Q(II,JJ,IVIB)
101 CONTINUE
CALL ANHOUT(EE,N3N,N3N,NVIB,NVIB,6)
102 CONTINUE
C
201 CONTINUE
C FOR A LINEAR POLYATOMIC MOLECULES
C QUARTIC CENTRIFUGAL CONSTANTS
C
C***********************************************************************
C***FOLLOWING CODES ARE FOR ALTERNATE EXPRESSIONS *
C***THEY ARE TESTED TO GIVE THE SAME RESULTS *
C***********************************************************************
C* DO 103 I=1,3 *
C* DO 103 J=1,3 *
C* TAABB(I,J)=TABCD(I,I,J,J) *
C* TABAB(I,J)=TABCD(I,J,I,J) *
C*103 CONTINUE *
C* IF(IPRNT.LE.2) GO TO 202 *
C* WRITE(6,3) *
C* CALL MATOUT(TAABB,3,3,3,3,6) *
C* WRITE(6,4) *
C* CALL MATOUT(TABAB,3,3,3,3,6) *
C *
C*202 CONTINUE *
C* IXX=1 *
C* DJ=-TAABB(IXX,IXX)*0.25D+00 *
C* DJCM=DJ*1.0D+10 *
C* DJMH=DJ*CL*1.0D+4 *
C* WRITE(6,5) DJCM,DJMH *
C***********************************************************************
C* DJ=A00 *
C* DO 104 IVIB=1,NVIB *
C* IF(NDEG(IVIB).NE.1) GO TO 104 *
C* FRQI=FREQ(IVIB) *
C* IF(DABS(FRQI).LE.WLIMIT) GO TO 104 *
C* FACT=BXY(IXX,IXX,IVIB)*BXY(IXX,IXX,IVIB)/FRQI *
C* DJ=DJ+FACT/TWO *
C*104 CONTINUE *
C* DJCM=DJ*1.0D+10 *
C* DJMH=DJ*CL*1.0D+4 *
C* WRITE(6,5) DJCM,DJMH *
C***********************************************************************
C
IXX=1
DJ=A00
DO 105 IVIB=1,NVIB
IF(NDEG(IVIB).NE.1) GO TO 105
FRQI=FREQ(IVIB)
IF(DABS(FRQI).LE.WLIMIT) GO TO 105
FACT=CXY(IXX,IXX,IVIB)*CXY(IXX,IXX,IVIB)*FRQI
DJ=DJ+FACT/TWO
105 CONTINUE
DJCM=DJ*1.0D+10
DJMH=DJ*CL*1.0D+4
WRITE(6,5) DJCM,DJMH
C
C SEXTIC CENTRIFUGAL DISTORTION CONSTANTS
C***********************************************************************
C***FOLLWOING CODES ARE FOR AN ALTERNATE EXPRESSION *
C***THEY ARE TESTED TO GIVE THE SAME RESUTLS *
C***********************************************************************
C* IXX=1 *
C* VALU1=(DJ*DJ*4.0D+00)/ROTCM(IXX) *
C* VALU2=A00 *
C* VALU3=A00 *
C* ROTSQ2=ROTCM(IXX)*ROTCM(IXX)*TWO *
C* DO 110 IVIB=1,NVIB *
C* IF(NDEG(IVIB).NE.1) GO TO 110 *
C* FRQI=FREQ(IVIB) *
C* FRQI3=FRQI**3 *
C* BI=BXY(IXX,IXX,IVIB) *
C* VALU2=VALU2-ROTSQ2*BXY(IXX,IXX,IVIB)*BXY(IXX,IXX,IVIB)/FRQI3 *
C* DO 109 JVIB=1,NVIB *
C* IF(NDEG(JVIB).NE.1) GO TO 109 *
C* FRQJ=FREQ(JVIB) *
C* BJ=BXY(IXX,IXX,JVIB) *
C* DO 108 KVIB=1,NVIB *
C* IF(NDEG(KVIB).NE.1) GO TO 108 *
C* FRQK=FREQ(KVIB) *
C* BK=BXY(IXX,IXX,KVIB) *
C* FACT=BI*BJ*BK *
C* VALU3=VALU3-FACT*F3Q(IVIB,JVIB,KVIB)/(FRQI*FRQJ*FRQK) *
C*108 CONTINUE *
C*109 CONTINUE *
C*110 CONTINUE *
C* HJ=VALU1+VALU2+VALU3/6.0D+00 *
C* HJCM=HJ*1.0D+10 *
C* HJHZ=HJ*CL*1.0D+10 *
C* WRITE(6,6) HJCM,HJHZ *
C***********************************************************************
C
IXX=1
VALU1=(DJ*DJ*4.0D+00)/ROTCM(IXX)
VALU2=A00
VALU3=A00
ROTSQ2=ROTCM(IXX)*ROTCM(IXX)*TWO
DO 115 IVIB=1,NVIB
IF(NDEG(IVIB).NE.1) GO TO 115
FRQI=FREQ(IVIB)
CI=CXY(IXX,IXX,IVIB)
VALU2=VALU2-ROTSQ2*CXY(IXX,IXX,IVIB)*CXY(IXX,IXX,IVIB)/FRQI
DO 114 JVIB=1,NVIB
IF(NDEG(JVIB).NE.1) GO TO 114
CJ=CXY(IXX,IXX,JVIB)
DO 113 KVIB=1,NVIB
IF(NDEG(KVIB).NE.1) GO TO 113
CK=CXY(IXX,IXX,KVIB)
FACT=CI*CJ*CK
VALU3=VALU3+FACT*F3Q(IVIB,JVIB,KVIB)
113 CONTINUE
114 CONTINUE
115 CONTINUE
HJ=VALU1+VALU2+VALU3/6.0D+00
C
HJCM=HJ*1.0D+10
HJHZ=HJ*CL*1.0D+10
WRITE(6,6) HJCM,HJHZ
RETURN
END
SUBROUTINE VLTYLI(F3Q,F4Q,CLTYP)
C THE CALCULATION OF VIBRATIONAL L-TYPE DOUBLING CONSTANTS
C FOR A LINEAR POLYATOMIC MOLECULE
IMPLICIT REAL*8 (A-H,O-Z)
DIMENSION CLTYP(N3N,N3N)
DIMENSION F3Q(N3N,N3N,N3N),F4Q(N3N,N3N,N3N,N3N)
COMMON/VIB101/NATOM,N3N,NATRI,ILIN,NVIB
COMMON/VIB108/IAXIS(3),NDEG(150),NDAB(150,5),IMAG(150)
COMMON/VIB109/CLIMIT,FLIM1,FLIM2
COMMON/VIB203/IOFF(150),IPRNT
COMMON/VIB204/SQM(150),ROOT(150),FREQ(150)
COMMON/VIB205/IFREQ,NFRQ(150)
DATA A00,HALF,ONE,TWO / 0.0D+00 , 0.5D+00 , 1.0D+00 , 2.0D+00 /
DATA WLIMIT / 1.0D-02 /
DATA PI,CL / 3.1415926536D+00 , 2.99792458D+00 /
1 FORMAT(//,2X,' ***********************************************'/
1 2X,' ***THE VIBRATIONAL L-TYPE DOUBLING CONSTANTS***'/
2 2X,' ***********************************************')
2 FORMAT(2X,I5,4F10.5)
3 FORMAT(//,2X,' QVIB',5X,' IVIB',7X,' FREQENCY',9X,' CUBIC',
1 12X,' QUARTIC',10X,' TOTAL',9X,' TOTAL'/
2 24X,' IN CM-1',10X,' IN CM-1',10X,' IN CM-1',
3 10X,' IN CM-1',7X,' IN MHZ'/)
4 FORMAT(2X,I5,5X,I5,8X,F10.5,F15.5,3X,F15.5,3X,F15.5,3X,F15.5)
C
WRITE(6,1)
C
C NOTE : THE MOLECULAR AXIS IS CHOSEN AS THE Z AXIS
IXX=1
IYY=2
IZZ=3
C
C:::::::::::::::::::::::::::::::
C:::ONLY FOR DEGENERATE MODES:::
C:::::::::::::::::::::::::::::::
DO 105 IVIB=1,NVIB
IF(NDEG(IVIB).EQ.1) GO TO 105
FRQI=FREQ(IVIB)
FRQI2=FRQI*FRQI
IVA=NDAB(IVIB,1)
IVB=NDAB(IVIB,2)
DO 104 JVIB=1,NVIB
IF(NDEG(JVIB).EQ.1) GO TO 104
FRQJ=FREQ(JVIB)
FRQJ2=FRQJ*FRQJ
JVA=NDAB(JVIB,1)
JVB=NDAB(JVIB,2)
IF(IVIB.EQ.JVIB) GO TO 104
C
C SUM OVER NON-DEGENERATE MODES
VALU3=A00
DO 103 KVIB=1,NVIB
IF(NDEG(KVIB).NE.1) GO TO 103
FRQK=FREQ(JVIB)
FRQK2=FRQK*FRQK
DNUM=(FRQK2-FRQI2-FRQJ2)*FRQK
FAC=F3Q(IVA,JVA,KVIB)
FACT=FAC*FAC
WPPP=FRQI+FRQJ+FRQK
WPPM=FRQI+FRQJ-FRQK
WPMP=FRQI-FRQJ+FRQK
WPMM=FRQI-FRQJ-FRQK
DIJK=WPPP*WPPM*WPMP*WPMM
VALU3=VALU3-(0.5D+00*FACT*DNUM)/(DIJK)
103 CONTINUE
VALU4=(F4Q(IVA,IVA,JVA,JVA)-F4Q(IVA,IVA,JVB,JVB))/4.0D+00
VALUT=VALU3+VALU4
CLTYP(IVIB,1)=VALU3
CLTYP(IVIB,2)=VALU4
CLTYP(IVIB,3)=VALUT
IF(IPRNT.LE.2) GO TO 105
WRITE(6,2) IVIB,FRQI,VALU3,VALU4,VALUT
104 CONTINUE
105 CONTINUE
C
WRITE(6,3)
DO 106 II=1,NVIB
IVIB=NFRQ(II)
IF(NDEG(IVIB).LE.1) GO TO 106
FRQI=FREQ(IVIB)
VALU3=CLTYP(IVIB,1)
VALU4=CLTYP(IVIB,2)
VALUT=CLTYP(IVIB,3)
VALUM=VALUT*CL*1.0D+04
WRITE(6,4) II,IVIB,FRQI,VALU3,VALU4,VALUT,VALUM
106 CONTINUE
C
RETURN
END
SUBROUTINE LINEAR(ZETA,F3Q,F4Q,XIJ,GIJ)
C THE ANHARMONICITY CONTSTANTS FOR A LINEAR POLYATOMIC MOLECULE
IMPLICIT REAL*8 (A-H,O-Z)
DIMENSION F3Q(N3N,N3N,N3N),F4Q(N3N,N3N,N3N,N3N),ZETA(N3N,N3N,3)
DIMENSION XIJ(N3N,N3N),GIJ(N3N,N3N)
COMMON/VIB101/NATOM,N3N,NATRI,ILIN,NVIB
COMMON/VIB106/ROTAA(3),ROTGC(3),ROTCM(3),ROTMH(3)
COMMON/VIB108/IAXIS(3),NDEG(150),NDAB(150,5),IMAG(150)
COMMON/VIB109/CLIMIT,FLIM1,FLIM2
COMMON/VIB203/IOFF(150),IPRNT
COMMON/VIB204/SQM(150),ROOT(150),FREQ(150)
COMMON/VIB205/IFREQ,NFRQ(150)
DATA A00,ONE / 0.0D+00 , 1.0D+00 /
DATA WLIMIT / 1.0D+00 /
DATA DLIMIT / 1.0D-01 /
DATA PLIMIT / 1.0D-05 /
1 FORMAT(//,2X,' *********************************************'/
1 2X,' ***THE VIBRATIONAL ANHARMONICITY CONSTANTS***'/
2 2X,' *********************************************'/)
2 FORMAT(//,2X,' ANHARMONIC CONSTANTS IN CM-1'/
1 2X,' IVIB',3X,' JVIB',8X,' FREQ(I)',5X,' FREQ(J)',
2 7X,' VALU1',7X,' VALU2',7X,' VALU3',7X,' VALU4',
3 7X,' XIJ',9X,' GIJ'/)
3 FORMAT(2X,I5,3X,I5,3X,8(F13.3))
4 FORMAT(//,2X,' ANHARMONIC CONSTANTS IN CM-1'/
1 4X,' QI',5X,' QJ',8X,' FREQ(I)',5X,' FREQ(J)',
2 7X,' XIJ',9X,' GIJ'/)
5 FORMAT(2X,I5,3X,I5,3X,4(F13.3))
6 FORMAT(//,2X,' THEORETICAL FREQUENCIES IN CM-1'/
1 2X,' NO.',9X,' HARMONIC',14X,' DELTA',
2 13X,' FUNDAMENTAL'/)
7 FORMAT(2X,I5,4X,F13.3,7X,F13.3,12X,F13.3)
8 FORMAT(//,2X,' :::::::::::::::::::::::::::::::::::::::::::::::'/
1 2X,' :::ANHARMONIC RESONANCE (TYPE I) IS OBSERVED:::'/
2 2X,' :::::::::::::::::::::::::::::::::::::::::::::::'/)
9 FORMAT(//,2X,' ::::::::::::::::::::::::::::::::::::::::::::::::'/
1 2X,' :::ANHARMONIC RESONANCE (TYPE II) IS OBSERVED:::'/
2 2X,' ::::::::::::::::::::::::::::::::::::::::::::::::'/)
10 FORMAT(2X,' RESONANCE LIMIT IS SET TO ',F10.3,' CM-1'/)
C
C:::::::::::::::::::::::::::::::::::::::
C:::CALCULATE ANHARMONICITY CONSTANTS:::
C:::::::::::::::::::::::::::::::::::::::
IANH1=0
IANH2=0
C
WRITE(6,1)
IF(IPRNT.GT.2)
*WRITE(6,2)
IAA=IAXIS(1)
IBB=IAXIS(2)
ICC=IAXIS(3)
C
DO 120 IVIB=1,N3N
FRQI=FREQ(IVIB)
FRQI2=FRQI*FRQI
IVA=NDAB(IVIB,1)
IVB=NDAB(IVIB,2)
DO 120 JVIB=1,N3N
FRQJ=FREQ(JVIB)
FRQJ2=FRQJ*FRQJ
JVA=NDAB(JVIB,1)
JVB=NDAB(JVIB,2)
C
VALU1=A00
VALU2=A00
VALU3=A00
VALU4=A00
VALU5=A00
GVAL1=A00
GVAL2=A00
XRS=A00
GRS=A00
IF(DABS(FRQI).LE.WLIMIT) GO TO 230
IF(DABS(FRQJ).LE.WLIMIT) GO TO 230
IF(IVIB.NE.JVIB) GO TO 210
C
C+++++++++++++++++++++++++++++++++++++++++
C+++DIAGONAL CONSTANTS (NON-DEGENERATE)+++
C+++++++++++++++++++++++++++++++++++++++++
IF(NDEG(IVIB).NE.1) GO TO 205
VALU1=F4Q(IVIB,IVIB,IVIB,IVIB)
DO 101 KVIB=1,N3N
C SUM OVER ONLY NON-DEGENERATE MODES
FRQK=FREQ(KVIB)
IF(DABS(FRQK).LE.WLIMIT) GO TO 101
IF(NDEG(KVIB).NE.1) GO TO 101
FRQK2=FRQK*FRQK
FAC=F3Q(IVIB,IVIB,KVIB)
FACT=FAC*FAC
IF(DABS(FRQI+FRQI-FRQK).LE.FLIM1) GO TO 201
DNUM=FRQI2*8.0D+00-FRQK2*3.0D+00
DENM=FRQI2*4.0D+00-FRQK2
VALU2=VALU2+(DNUM*FACT)/(FRQK*DENM)
C***********************************************************************
C***FOLLOWING CODES ARE FOR AN ALTERNATE EXPRESSION *
C***THEY ARE TESTED TO GIVE THE SAME RESULTS *
C***********************************************************************
C* DNUM=ONE/((FRQI+FRQI+FRQK)*2.0D+00)-ONE/((FRQI+FRQI-FRQK)*2.0D+00)
C* * +2.0D+00/FRQK *
C VALU2=VALU2+(DNUM*FACT) *
C***********************************************************************
GO TO 101
C/////////////////////////////////
C///FERMI RESONANCE CORRECTIONS///
C/////////////////////////////////
201 CONTINUE
DNUM=ONE/((FRQI+FRQI+FRQK)*2.0D+00)+2.0D+00/FRQK
IF(DABS(FAC).GT.PLIMIT) THEN
IANH1=IANH1+1
END IF
VALU2=VALU2+FACT*DNUM
C////////////////////////////
C///END OF FERMI RESONANCE///
C////////////////////////////
101 CONTINUE
XRS=(VALU1-VALU2)/16.0D+00
GO TO 230
C
C+++++++++++++++++++++++++++++++++++++
C+++DIAGONAL CONSTANTS (DEGENERATE)+++
C+++++++++++++++++++++++++++++++++++++
205 CONTINUE
VALU1=F4Q(IVIB,IVIB,IVIB,IVIB)
GVAL1=-VALU1
DO 102 KVIB=1,N3N
C SUM OVER NON-DEGENERATE MODES
FRQK=FREQ(KVIB)
IF(DABS(FRQK).LE.WLIMIT) GO TO 102
IF(NDEG(KVIB).NE.1) GO TO 102
FRQK2=FRQK*FRQK
FAC=F3Q(IVIB,IVIB,KVIB)
FACT=FAC*FAC
IF(DABS(FRQI+FRQI-FRQK).LE.FLIM1) GO TO 206
DNUM=FRQI2*8.0D+00-FRQK2*3.0D+00
DENM=FRQI2*4.0D+00-FRQK2
VALU2=VALU2+(DNUM*FACT)/(FRQK*DENM)
GVAL2=GVAL2+(FACT*FRQK)/DENM
GO TO 102
C/////////////////////////////////
C///FERMI RESONANCE CORRECTIONS///
C/////////////////////////////////
206 CONTINUE
DNUM=ONE/((FRQI+FRQI+FRQK)*2.0D+00)+2.0D+00/FRQK
IF(DABS(FAC).GT.PLIMIT) THEN
IANH1=IANH1+1