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ANHASY.FORT11
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ANHASY.FORT11
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C PROGRAM ANHASY
C***********************************************************
C***LAST UPDATED ON SEPTEMBER 07, 1987 BY YUKIO YAMAGUCHI***
C***********************************************************
SUBROUTINE ROVASY(ZETA,AXY,F3Q,EE,RVCNST)
C THE CALCULATION OF VIBRATION-ROTATION INTERACTION CONSTANTS
C FOR AN ASYMMETRIC TOP MOLECULE
IMPLICIT REAL*8 (A-H,O-Z)
CHARACTER*1 RAXIS
CHARACTER*25 RTYPE
DIMENSION ZETA(N3N,N3N,3),AXY(3,3,N3N)
DIMENSION F3Q(N3N,N3N,N3N),EE(N3N,N3N),RVCNST(NVIB,3)
COMMON/VIB101/NATOM,N3N,NATRI,ILIN,NVIB
COMMON/VIB102/ITHREE,IFOUR,N3TOT,N4TOT
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',21X,' C'/
1 27X,' IN CM-1',15X,' IN CM-1',15X,' IN CM-1'/)
6 FORMAT(2X,I5,5X,I5,3X,F20.10,3X,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,' NUMBER OF OCCURENCES IS ',I5/
1 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
201 CONTINUE
DO 110 IVIB=1,NVIB
FRQI=FREQ(IVIB)
FRQI2=FRQI*FRQI
VALUA1=A00
VALUB1=A00
VALUC1=A00
DO 106 I=1,3
VALUA1=VALUA1+(AXY(IAA,IAXIS(I),IVIB)**2/ROTAA(I))*0.75D+00
VALUB1=VALUB1+(AXY(IBB,IAXIS(I),IVIB)**2/ROTAA(I))*0.75D+00
VALUC1=VALUC1+(AXY(ICC,IAXIS(I),IVIB)**2/ROTAA(I))*0.75D+00
106 CONTINUE
VALUA2=A00
VALUB2=A00
VALUC2=A00
VALUA3=A00
VALUB3=A00
VALUC3=A00
DO 107 JVIB=1,NVIB
FRQJ=FREQ(JVIB)
FRQJ2=FRQJ*FRQJ
IF(IVIB.EQ.JVIB) GO TO 205
IF(DABS(FRQI-FRQJ).LE.CLIMIT) GO TO 203
FACT2=(FRQI2*3.0D+00+FRQJ2)/(FRQI2-FRQJ2)
GO TO 204
C////////////////////////////////////
C///CORIOLIS RESONANCE CORRECTIONS///
C////////////////////////////////////
203 CONTINUE
FACT2=-(0.5D+00*(FRQI-FRQJ)**2)/(FRQJ*(FRQI+FRQJ))
IF(DABS(ZETA(IVIB,JVIB,IAA)).GT.ZLIMIT) THEN
NCORIO=NCORIO+1
END IF
IF(DABS(ZETA(IVIB,JVIB,IBB)).GT.ZLIMIT) THEN
NCORIO=NCORIO+1
END IF
IF(DABS(ZETA(IVIB,JVIB,ICC)).GT.ZLIMIT) THEN
NCORIO=NCORIO+1
END IF
C///////////////////////////////
C///END OF CORIOLIS RESONANCE///
C///////////////////////////////
204 CONTINUE
VALUA2=VALUA2+(ZETA(IVIB,JVIB,IAA)**2)*FACT2
VALUB2=VALUB2+(ZETA(IVIB,JVIB,IBB)**2)*FACT2
VALUC2=VALUC2+(ZETA(IVIB,JVIB,ICC)**2)*FACT2
205 CONTINUE
FACT3=(FRQI*F3Q(IVIB,IVIB,JVIB)*RCONST)/(FRQJ**(1.5D+00))
VALUA3=VALUA3+AXY(IAA,IAA,JVIB)*FACT3
VALUB3=VALUB3+AXY(IBB,IBB,JVIB)*FACT3
VALUC3=VALUC3+AXY(ICC,ICC,JVIB)*FACT3
107 CONTINUE
ROTA=-(VALUA1+VALUA2+VALUA3)*(ROTCM(1)*ROTCM(1)*TWO)/FRQI
ROTB=-(VALUB1+VALUB2+VALUB3)*(ROTCM(2)*ROTCM(2)*TWO)/FRQI
ROTC=-(VALUC1+VALUC2+VALUC3)*(ROTCM(3)*ROTCM(3)*TWO)/FRQI
RVCNST(IVIB,1)=ROTA
RVCNST(IVIB,2)=ROTB
RVCNST(IVIB,3)=ROTC
110 CONTINUE
C
C CALCULATE THE ROTATIONAL CONSTANTS
C WITH ZERO-POINT VIBRATIONAL CORRECTION
CALL ZERO(SALP,3)
WRITE(6,5)
DO 115 III=1,NVIB
IVIB=NFRQ(III)
ROTA=RVCNST(IVIB,1)
ROTB=RVCNST(IVIB,2)
ROTC=RVCNST(IVIB,3)
SALP(1)=SALP(1)+ROTA
SALP(2)=SALP(2)+ROTB
SALP(3)=SALP(3)+ROTC
WRITE(6,6) III,IVIB,ROTA,ROTB,ROTC
115 CONTINUE
WRITE(6,7)
DO 116 I=1,3
PB=ROTCM(I)-SALP(I)*HALF
PT=CONST/PB
PA=PT*PARA
PC=CYCL/PT
WRITE(6,8) RAXIS(I),PT,PA,PB,PC
116 CONTINUE
C
IF(NCORIO.NE.0) THEN
WRITE(6,9)
WRITE(6,10) NCORIO,CLIMIT
END IF
C
RETURN
END
SUBROUTINE CENTAS(F3Q,EE)
C THE CALCULATION OF CENTRIFUGAL DISTORTION CONSTANTS
C FOR AN ASYMMETRIC TOP MOLECULE
IMPLICIT REAL*8 (A-H,O-Z)
CHARACTER*1 RAXIS
CHARACTER*25 RTYPE
DIMENSION RCENT(3),RTOTC(3),RTOTM(3)
DIMENSION F3Q(N3N,N3N,N3N),EE(N3N,N3N)
COMMON/VIB101/NATOM,N3N,NATRI,ILIN,NVIB
COMMON/VIB102/ITHREE,IFOUR,N3TOT,N4TOT
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/VIB110/ISIGMA
COMMON/VIB203/IOFF(150),IPRNT
COMMON/VIB205/IFREQ,NFRQ(150)
COMMON/VIB206/RAXIS(3),RTYPE(6)
COMMON/VIB207/TABCD(3,3,3,3),PABC(3,3,3)
COMMON/VIB208/TAABB(3,3),TABAB(3,3)
COMMON/VIB209/SALP(3)
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 AN ASYMMETRIC TOP MOLECULE'/
1 2X,' DJ = ',F20.10,' D-06 CM-1',
2 10X,' DJ = ',F20.10,' MHZ'/
3 2X,' DK = ',F20.10,' D-06 CM-1',
4 10X,' DK = ',F20.10,' MHZ'/
5 2X,' DJK = ',F20.10,' D-06 CM-1',
6 10X,' DJK = ',F20.10,' MHZ'/
7 2X,' R5 = ',F20.10,' D-06 CM-1',
8 10X,' R5 = ',F20.10,' MHZ'/
9 2X,' R6 = ',F20.10,' D-06 CM-1',
A 10X,' R6 = ',F20.10,' MHZ'/
B 2X,' DELJ = ',F20.10,' D-06 CM-1',
C 10X,' DELJ = ',F20.10,' MHZ'/)
6 FORMAT(//,2X,' PRINCIPAL MOMENTS OF INERTIA AT EQUILIBRIUM GEOMETR
1Y'/
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)/)
7 FORMAT(8X,A1,3X,3F20.10,F20.5)
8 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)/)
9 FORMAT(//,2X,' PRINCIPAL MOMENTS OF INERTIA WITH ZERO-POINT VIBRAT
1IONAL AND CENTRIFUGAL DISTORTION CORRECTIONS'/
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)/)
10 FORMAT(/,2X,' SIGMA (0'') = ',F20.10/
1 2X,' SIGMA (E) = ',F20.10/)
11 FORMAT(/,2X,' SIGMA (0'') WILL BE USED TO CALCULATE CENTRIFUGAL DI
1STORTION CONSTANTS'/)
12 FORMAT(/,2X,' SIGMA (E) WILL BE USED TO CALCULATE CENTRIFUGAL DIST
1ORTION CONSTANTS'/)
13 FORMAT(/,2X,' A (TILDE) = ',F20.10,' CM-1',
1 15X,' A (TILDE) = ',F20.10,' MHZ'/
2 2X,' B (TILDE) = ',F20.10,' CM-1',
3 15X,' B (TILDE) = ',F20.10,' MHZ'/
4 2X,' C (TILDE) = ',F20.10,' CM-1',
5 15X,' C (TILDE) = ',F20.10,' MHZ'/)
14 FORMAT(//,2X,' FOR AN ASYMMETRIC TOP MOLECULE'/
1 2X,' DELTA J = ',F20.10,' D-06 CM-1',
2 10X,' DELTA J = ',F20.10,' MHZ'/
3 2X,' DELTA K = ',F20.10,' D-06 CM-1',
4 10X,' DELTA K = ',F20.10,' MHZ'/
5 2X,' DELTA JK = ',F20.10,' D-06 CM-1',
6 10X,' DELTA JK = ',F20.10,' MHZ'/
7 2X,' DELK = ',F20.10,' D-06 CM-1',
8 10X,' DELK = ',F20.10,' MHZ'/
9 2X,' DELJ = ',F20.10,' D-06 CM-1',
A 10X,' DELJ = ',F20.10,' MHZ'/)
15 FORMAT(//,2X,' FOR AN ASYMMETRIC TOP MOLECULE'/
1 2X,' DDJ = ',F20.10,' D-06 CM-1',
2 10X,' DDJ = ',F20.10,' MHZ'/
3 2X,' DDK = ',F20.10,' D-06 CM-1',
4 10X,' DDK = ',F20.10,' MHZ'/
5 2X,' DDJK = ',F20.10,' D-06 CM-1',
6 10X,' DDJK = ',F20.10,' MHZ'/
7 2X,' DDWJ = ',F20.10,' D-06'/
8 2X,' DDWK = ',F20.10,' D-06'/)
16 FORMAT(//,2X,' FOR AN ASYMMETRIC TOP MOLECULE (S111=0)'/
1 2X,' HJ = ',F20.10,' D-06 CM-1',
2 10X,' HJ = ',F20.10,' MHZ'/
3 2X,' HJK = ',F20.10,' D-06 CM-1',
4 10X,' HJK = ',F20.10,' MHZ'/
5 2X,' HKJ = ',F20.10,' D-06 CM-1',
6 10X,' HKJ = ',F20.10,' MHZ'/
7 2X,' HK = ',F20.10,' D-06 CM-1',
8 10X,' HK = ',F20.10,' MHZ'/
9 2X,' HHJ = ',F20.10,' D-06 CM-1',
A 10X,' HHJ = ',F20.10,' MHZ'/
B 2X,' HHJK = ',F20.10,' D-06 CM-1',
C 10X,' HHJK = ',F20.10,' MHZ'/
D 2X,' HHK = ',F20.10,' D-06 CM-1',
E 10X,' HHK = ',F20.10,' MHZ'/)
17 FORMAT(//,2X,' FOR AN ASYMMETRIC TOP MOLECULE (S111=-4*R6/(B-C))'/
1 2X,' HJ = ',F20.10,' D-06 CM-1',
2 10X,' HJ = ',F20.10,' MHZ'/
3 2X,' HJK = ',F20.10,' D-06 CM-1',
4 10X,' HJK = ',F20.10,' MHZ'/
5 2X,' HKJ = ',F20.10,' D-06 CM-1',
6 10X,' HKJ = ',F20.10,' MHZ'/
7 2X,' HK = ',F20.10,' D-06 CM-1',
8 10X,' HK = ',F20.10,' MHZ'/
9 2X,' HHJ = ',F20.10,' D-06 CM-1',
A 10X,' HHJ = ',F20.10,' MHZ'/
B 2X,' HHJK = ',F20.10,' D-06 CM-1',
C 10X,' HHJK = ',F20.10,' MHZ'/
D 2X,' HHK = ',F20.10,' D-06 CM-1',
E 10X,' HHK = ',F20.10,' MHZ'/)
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
DO 103 I=1,3
DO 103 J=1,3
TAABB(I,J)=TABCD(I,I,J,J)
TABAB(I,J)=TABCD(I,J,I,J)
103 CONTINUE
IF(IPRNT.LE.2) GO TO 202
WRITE(6,3)
CALL MATOUT(TAABB,3,3,3,3,6)
WRITE(6,4)
CALL MATOUT(TABAB,3,3,3,3,6)
C
C FOR AN ASYMMETRIC TOP MOLECULE
202 CONTINUE
IAA=IAXIS(1)
IBB=IAXIS(2)
ICC=IAXIS(3)
C
DJ=-(TAABB(IBB,IBB)*3.0D+00+TAABB(ICC,ICC)*3.0D+00
1 +TAABB(IBB,ICC)*2.0D+00+TABAB(IBB,ICC)*4.0D+00)/32.0D+00
DK=DJ-(TAABB(IAA,IAA)-TAABB(IAA,IBB)-TAABB(ICC,IAA)
1 -TABAB(IAA,IBB)*2.0D+00-TABAB(ICC,IAA)*2.0D+00)/4.0D+00
DJK=-DJ-DK-TAABB(IAA,IAA)/4.0D+00
R5=-(TAABB(IBB,IBB)-TAABB(ICC,ICC)
1 -TAABB(IAA,IBB)*2.0D+00-TABAB(IAA,IBB)*4.0D+00
2 +TAABB(ICC,IAA)*2.0D+00+TABAB(ICC,IAA)*4.0D+00)/32.0D+00
R6=(TAABB(IBB,IBB)+TAABB(ICC,ICC)
1 -TAABB(IBB,ICC)*2.0D+00-TABAB(IBB,ICC)*4.0D+00)/64.0D+00
DELJ=-(TAABB(IBB,IBB)-TAABB(ICC,ICC))/16.0D+00
DJCM=DJ*1.0D+06
DKCM=DK*1.0D+06
DJKCM=DJK*1.0D+06
R5CM=R5*1.0D+06
R6CM=R6*1.0D+06
DELJCM=DELJ*1.0D+06
DJMH=DJ*CL*1.0D+04
DKMH=DK*CL*1.0D+04
DJKMH=DJK*CL*1.0D+04
R5MH=R5*CL*1.0D+04
R6MH=R6*CL*1.0D+04
DELJMH=DELJ*CL*1.0D+04
WRITE(6,5) DJCM,DJMH,DKCM,DKMH,DJKCM,DJKMH,R5CM,R5MH,R6CM,R6MH,
1 DELJCM,DELJMH
C
C ROTATIONAL CONSTANTS WITH CENTRIFUGAL DISTORTION CORRECTIONS
WRITE(6,6)
DO 105 I=1,3
PB=ROTCM(I)
PT=CONST/PB
PA=PT*PARA
PC=CYCL/PT
WRITE(6,7) RAXIS(I),PT,PA,PB,PC
105 CONTINUE
WRITE(6,8)
DO 106 I=1,3
PB=ROTCM(I)-SALP(I)*HALF
PT=CONST/PB
PA=PT*PARA
PC=CYCL/PT
WRITE(6,7) RAXIS(I),PT,PA,PB,PC
106 CONTINUE
WRITE(6,9)
RCENT(1)=(TABAB(IBB,ICC)*3.0D+00-TABAB(ICC,IAA)*TWO
1 -TABAB(IAA,IBB)*TWO)/4.0D+00
RCENT(2)=(TABAB(ICC,IAA)*3.0D+00-TABAB(IAA,IBB)*TWO
1 -TABAB(IBB,ICC)*TWO)/4.0D+00
RCENT(3)=(TABAB(IAA,IBB)*3.0D+00-TABAB(IBB,ICC)*TWO
1 -TABAB(ICC,IAA)*TWO)/4.0D+00
C
DO 107 I=1,3
PB=ROTCM(I)-SALP(I)*HALF+RCENT(I)
RTOTC(I)=PB
PT=CONST/PB
PA=PT*PARA
PC=CYCL/PT
RTOTM(I)=PC
WRITE(6,7) RAXIS(I),PT,PA,PB,PC
107 CONTINUE
C
C ASYMMETRY PARAMETER
C####################################################
C# NOTE : ##
C# IF(ISIGMA.EQ.0) THEN SIGMA IS CALCULATED ##
C# USING A(0') , B(0') AND C(0') CONSTANTS ##
C# ##
C# IF(ISIGMA.NE.0) THEN SIGMA IS CALCULATED ##
C# USING A(E) , B(E) AND C(E) CONSTANTS ##
C# ##
C####################################################
SIGMA=(RTOTC(IAA)*TWO-RTOTC(IBB)-RTOTC(ICC))
1 /(RTOTC(IBB)-RTOTC(ICC))
SIGMB=(ROTCM(IAA)*TWO-ROTCM(IBB)-ROTCM(ICC))
1 /(ROTCM(IBB)-ROTCM(ICC))
WRITE(6,10) SIGMA,SIGMB
IF(ISIGMA.EQ.0) THEN
WRITE(6,11)
ELSE
SIGMA=SIGMB
WRITE(6,12)
END IF
C
C DEFINE ATILDE , BTILDE AND CTILDE
ATILDE=RTOTC(IAA)+16.0D+00*R6
BTILDE=RTOTC(IBB)-8.0D+00*R6*(SIGMA+1.0D+00)
CTILDE=RTOTC(ICC)+8.0D+00*R6*(SIGMA-1.0D+00)
C*************************
C* NOTE : ISIGMA.NE.0 **
C*************************
IF(ISIGMA.NE.0) THEN
ATILDE=ROTCM(IAA)+16.0D+00*R6
BTILDE=ROTCM(IBB)-8.0D+00*R6*(SIGMA+1.0D+00)
CTILDE=ROTCM(ICC)+8.0D+00*R6*(SIGMA-1.0D+00)
END IF
ATILDM=ATILDE*CL*1.0D+04
BTILDM=BTILDE*CL*1.0D+04
CTILDM=CTILDE*CL*1.0D+04
WRITE(6,13) ATILDE,ATILDM,BTILDE,BTILDM,CTILDE,CTILDM
C
C DEFINE CETRIFUGAL CONSTANTS (DELTA ETC.)
DLTJCM=DJCM-R6CM*2.0D+00
DLTKCM=DKCM-R6CM*10.0D+00
DLTJKC=DJKCM+R6CM*12.0D+00
DELK=-R5*2.0D+00-4.0D+00*R6*SIGMA
DELKCM=DELK*1.0D+06
DLTJMH=DJMH-R6MH*2.0D+00
DLTKMH=DKMH-R6MH*10.0D+00
DLTJKM=DJKMH+R6MH*12.0D+00
DELKMH=DELK*CL*1.0D+04
WRITE(6,14) DLTJCM,DLTJMH,DLTKCM,DLTKMH,DLTJKC,DLTJKM,
1 DELKCM,DELKMH,DELJCM,DELJMH
C
C CALCULATE D(J) , D(JK) , D(K) , D(WJ) , AND D(WK)
TILMM=BTILDE-CTILDE
TILBC=(BTILDE+CTILDE)/TILMM
TILAA=(2.0D+00*ATILDE-BTILDE-CTILDE)/TILMM
DDJCM=DLTJCM-DELJCM*2.0D+00*TILBC
DDKCM=DLTKCM-DELKCM*2.0D+00*TILAA
DDJKCM=DLTJKC-DELKCM*2.0D+00*TILBC-DELJCM*2.0D+00*TILAA
DDWJ=(DELJ*4.0D+00*1.0D+06)/TILMM
DDWK=(DELK*4.0D+00*1.0D+06)/TILMM
DDJMH=DLTJMH-DELJMH*2.0D+00*TILBC
DDKMH=DLTKMH-DELKMH*2.0D+00*TILAA
DDJKMH=DLTJKM-DELKMH*2.0D+00*TILBC-DELJMH*2.0D+00*TILAA
WRITE(6,15) DDJCM,DDJMH,DDKCM,DDKMH,DDJKCM,DDJKMH,
1 DDWJ,DDWK
C
C CALCULATE THE SEXTIC DISTIRTION CONSTANTS
P600=(PABC(IBB,IBB,IBB)+PABC(ICC,ICC,ICC))*(5.0D+00/16.0D+00)
1 +(PABC(IBB,IBB,ICC)+PABC(ICC,ICC,IBB))/8.0D+00
P420=(PABC(IAA,IBB,IBB)+PABC(IAA,ICC,ICC))*(3.0D+00/4.0D+00)
1 +PABC(IAA,IBB,ICC)/4.0D+00-P600*3.0D+00
P240=PABC(IAA,IAA,IBB)+PABC(IAA,IAA,ICC)-P420*TWO-P600*3.0D+00
P060=PABC(IAA,IAA,IAA)-P240-P420-P600
P402=(PABC(IBB,IBB,IBB)-PABC(ICC,ICC,ICC))*(15.0D+00/64.0D+00)
1 +(PABC(IBB,IBB,ICC)-PABC(ICC,ICC,IBB))/32.0D+00
P222=(PABC(IAA,IBB,IBB)-PABC(IAA,ICC,ICC))*HALF-P402*TWO
P042=(PABC(IAA,IAA,IBB)-PABC(IAA,IAA,ICC))*HALF-P222-P402
P204=(PABC(IBB,IBB,IBB)+PABC(ICC,ICC,ICC))*(3.0D+00/32.0D+00)
1 -(PABC(IBB,IBB,ICC)+PABC(ICC,ICC,IBB))/16.0D+00
P024=(PABC(IAA,IBB,IBB)+PABC(IAA,ICC,ICC)-PABC(IAA,IBB,ICC))
1 /8.0D+00-P204
P006=(PABC(IBB,IBB,IBB)-PABC(ICC,ICC,ICC))/64.0D+00
1 -(PABC(IBB,IBB,ICC)-PABC(ICC,ICC,IBB))/32.0D+00
C
C DEFINE DIFFERENCES IN ROTATIONAL CONSTANS
D2ABC=RTOTC(IAA)*TWO-RTOTC(IBB)-RTOTC(ICC)
DBC=RTOTC(IBB)-RTOTC(ICC)
C*************************
C* NOTE : ISIGMA.NE.0 **
C*************************
IF(ISIGMA.NE.0) THEN
D2ABC=ROTCM(IAA)*TWO-ROTCM(IBB)-ROTCM(ICC)
DBC=ROTCM(IBB)-ROTCM(ICC)
END IF
C
C S111=0
SIGMA2=SIGMA*SIGMA
S111=A00
S111SQ=S111*S111
HJ=P600+P204*TWO
HJK=P420-P204*12.0D+00+P024*TWO+P006*SIGMA*16.0D+00
1 -(R5-SIGMA*R6*TWO)*S111*16.0D+00
2 +D2ABC*S111SQ*8.0D+00
HKJ=P240+P420*(10.0D+00/3.0D+00)-P204*30.0D+00
1 -HJK*(10.0D+00/3.0D+00)
HK=P060-P420*(7.0D+00/3.0D+00)+P204*28.0D+00+HJK*(7.0D+00/3.0D+00)
HHJ=P402+P006
HHJK=P222-P006*10.0D+00+P204*SIGMA*4.0D+00
1 +(DJK-SIGMA*DELJ*TWO-R6*4.0D+00)*S111*TWO
2 -DBC*S111SQ*4.0D+00
HHK=P042+P024*(SIGMA*4.0D+00/3.0D+00)
1 +(9.0D+00+SIGMA2*32.0D+00/3.0D+00)*P006
2 +(DK-(SIGMA*R5*TWO)/3.0D+00+TWO*(ONE+8.0D+00*SIGMA2/3.0D+00)*R6
3 )*S111*4.0D+00+(6.0D+00+10.0D+00*SIGMA2/3.0D+00)
4 *DBC*S111SQ
C
HJCM=HJ*1.0D+06
HJKCM=HJK*1.0D+06
HKJCM=HKJ*1.0D+06
HKCM=HK*1.0D+06
HHJCM=HHJ*1.0D+06
HHJKCM=HHJK*1.0D+06
HHKCM=HHK*1.0D+06
HJMH=HJ*CL*1.0D+04
HJKMH=HJK*CL*1.0D+04
HKJMH=HKJ*CL*1.0D+04
HKMH=HK*CL*1.0D+04
HHJMH=HHJ*CL*1.0D+04
HHJKMH=HHJK*CL*1.0D+04
HHKMH=HHK*CL*1.0D+04
WRITE(6,16) HJCM,HJMH,HJKCM,HJKMH,HKJCM,HKJMH,HKCM,HKMH,
1 HHJCM,HHJMH,HHJKCM,HHJKMH,HHKCM,HHKMH
C
C S111=-(4*R6)/(B-C)
SIGMA2=SIGMA*SIGMA
S111=-(4.0D+00*R6)/DBC
S111SQ=S111*S111
HJ=P600+P204*TWO
HJK=P420-P204*12.0D+00+P024*TWO+P006*SIGMA*16.0D+00
1 -(R5-SIGMA*R6*TWO)*S111*16.0D+00
2 +D2ABC*S111SQ*8.0D+00
HKJ=P240+P420*(10.0D+00/3.0D+00)-P204*30.0D+00
1 -HJK*(10.0D+00/3.0D+00)
HK=P060-P420*(7.0D+00/3.0D+00)+P204*28.0D+00+HJK*(7.0D+00/3.0D+00)
HHJ=P402+P006
HHJK=P222-P006*10.0D+00+P204*SIGMA*4.0D+00
1 +(DJK-SIGMA*DELJ*TWO-R6*4.0D+00)*S111*TWO
2 -DBC*S111SQ*4.0D+00
HHK=P042+P024*(SIGMA*4.0D+00/3.0D+00)
1 +(9.0D+00+SIGMA2*32.0D+00/3.0D+00)*P006
2 +(DK-(SIGMA*R5*TWO)/3.0D+00+TWO*(ONE+8.0D+00*SIGMA2/3.0D+00)*R6
3 )*S111*4.0D+00+(6.0D+00+10.0D+00*SIGMA2/3.0D+00)
4 *DBC*S111SQ
C
HJCM=HJ*1.0D+06
HJKCM=HJK*1.0D+06
HKJCM=HKJ*1.0D+06
HKCM=HK*1.0D+06
HHJCM=HHJ*1.0D+06
HHJKCM=HHJK*1.0D+06
HHKCM=HHK*1.0D+06
HJMH=HJ*CL*1.0D+04
HJKMH=HJK*CL*1.0D+04
HKJMH=HKJ*CL*1.0D+04
HKMH=HK*CL*1.0D+04
HHJMH=HHJ*CL*1.0D+04
HHJKMH=HHJK*CL*1.0D+04
HHKMH=HHK*CL*1.0D+04
WRITE(6,17) HJCM,HJMH,HJKCM,HJKMH,HKJCM,HKJMH,HKCM,HKMH,
1 HHJCM,HHJMH,HHJKCM,HHJKMH,HHKCM,HHKMH
C
RETURN
END
SUBROUTINE ASYTOP(ZETA,F3Q,F4Q,XIJ)
C THE ANHARMONICITY CONTSTANTS FOR AN ASYMMETRIC TOP
IMPLICIT REAL*8 (A-H,O-Z)
DIMENSION ZETA(N3N,N3N,3)
DIMENSION F3Q(N3N,N3N,N3N),F4Q(N3N,N3N,N3N,N3N)
DIMENSION XIJ(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 PLIMIT / 1.0D-05 /
1 FORMAT(//,2X,' ********************************************'
1 /,2X,' ***THE VIBRATIONAL ANHARMONICTY 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'/)
3 FORMAT(2X,I5,3X,I5,3X,7(F13.3))
4 FORMAT(//,2X,' ANHARMONIC CONSTANTS IN CM-1'/
1 4X,' QI',5X,' QJ',8X,' FREQ(I)',5X,' FREQ(J)',
2 7X,' XIJ'/)
5 FORMAT(2X,I5,3X,I5,3X,3(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,' NUMBER OF OCCURENCES IS ',I5/
1 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)
DO 110 IVIB=1,NVIB
FRQI=FREQ(IVIB)
FRQI2=FRQI*FRQI
DO 110 JVIB=1,NVIB
FRQJ=FREQ(JVIB)
FRQJ2=FRQJ*FRQJ
C
VALU1=A00
VALU2=A00
VALU3=A00
VALU4=A00
XRS=A00
IF(DABS(FRQI).LE.WLIMIT) GO TO 210
IF(DABS(FRQJ).LE.WLIMIT) GO TO 210
IF(IVIB.NE.JVIB) GO TO 205
C
C++++++++++++++++++++++++
C+++DIAGONAL CONSTANTS+++
C++++++++++++++++++++++++
VALU1=F4Q(IVIB,IVIB,IVIB,IVIB)
DO 101 KVIB=1,NVIB
FRQK=FREQ(KVIB)
IF(DABS(FRQK).LE.WLIMIT) 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***FOLLWOING CODES ARE FOR AN ALTERNATE EXPRESSION *
C***THEY ARE TESTED TO GIVE THE SAME RESUTLS *
C***********************************************************************
C* DNUM=ONE/((FRQI+FRQI+FRQK)*2.0D+00)-ONE/((FRQI+FRQI-FRQK)*2.0D+00)
C* 1 +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 210
C
C++++++++++++++++++++++++++++
C+++OFF-DIAGONAL CONSTANTS+++
C++++++++++++++++++++++++++++
205 CONTINUE
VALU1=F4Q(IVIB,IVIB,JVIB,JVIB)
DO 102 KVIB=1,NVIB
FRQK=FREQ(KVIB)
IF(DABS(FRQK).LE.WLIMIT) GO TO 102
FRQK2=FRQK*FRQK
WPPP=FRQI+FRQJ+FRQK
WPPM=FRQI+FRQJ-FRQK
WPMP=FRQI-FRQJ+FRQK
WPMM=FRQI-FRQJ-FRQK
DIJK=WPPP*WPPM*WPMP*WPMM
DNUM2=F3Q(IVIB,IVIB,KVIB)*F3Q(KVIB,JVIB,JVIB)
VALU2=VALU2+DNUM2/FRQK
FAC=F3Q(IVIB,JVIB,KVIB)
FACT=FAC*FAC
IF(DABS(WPPM).LE.FLIM2) GO TO 206
IF(DABS(WPMP).LE.FLIM2) GO TO 207
IF(DABS(WPMM).LE.FLIM2) GO TO 208
DNUM3=(FRQK2-FRQI2-FRQJ2)*FRQK
VALU3=VALU3+(DNUM3*FACT)/DIJK
C***********************************************************************
C***FOLLOWING CODES ARE FOR AN ALTERNATE EXPRESSION *
C***THEY ARE TESTED TO GIVE THE SAME RESULTS *
C***********************************************************************
C* DNUM3=ONE/WPPP-ONE/WPPM+ONE/WPMP-ONE/WPMM *
C* VALU3=VALU3+(DNUM3*FACT)/4.0D+00 *
C***********************************************************************
GO TO 102
C/////////////////////////////////
C///FERMI RESONANCE CORRECTIONS///
C/////////////////////////////////
C WI+WJ=WK
206 CONTINUE
DNUM3=ONE/WPPP+ONE/WPMP-ONE/WPMM
IF(DABS(FAC).GT.PLIMIT) THEN
IANH2=IANH2+1
END IF
VALU3=VALU3+(DNUM3*FACT)/4.0D+00
GO TO 102
C WI+WK=WJ
207 CONTINUE
DNUM3=ONE/WPPP-ONE/WPPM-ONE/WPMM
IF(DABS(FAC).GT.PLIMIT) THEN
IANH2=IANH2+1
END IF
VALU3=VALU3+(DNUM3*FACT)/4.0D+00
GO TO 102
C WJ+WK=WI
208 CONTINUE
DNUM3=ONE/WPPP-ONE/WPPM+ONE/WPMP
IF(DABS(FAC).GT.PLIMIT) THEN
IANH2=IANH2+1
END IF
VALU3=VALU3+(DNUM3*FACT)/4.0D+00
C////////////////////////////
C///END OF FERMI RESONANCE///
C////////////////////////////
102 CONTINUE
ZFACT=A00
DO 103 IABC=1,3
II=IAXIS(IABC)
ZET=ZETA(IVIB,JVIB,II)
ZFACT=ZFACT+ZET*ZET*ROTCM(IABC)
103 CONTINUE
VALU4=(FRQI/FRQJ+FRQJ/FRQI)*ZFACT
XRS=(VALU1-VALU2)/4.0D+00-VALU3/2.0D+00+VALU4
C
210 CONTINUE
XIJ(IVIB,JVIB)=XRS
IF(IPRNT.LE.2) GO TO 110
WRITE(6,3) IVIB,JVIB,FRQI,FRQJ,VALU1,VALU2,VALU3,VALU4,XRS
110 CONTINUE
IF(IANH1.NE.0) THEN
WRITE(6,8)
WRITE(6,10) IANH1,FLIM1
END IF
IF(IANH2.NE.0) THEN
WRITE(6,8)
WRITE(6,10) IANH2,FLIM2
END IF
C
IF(IPRNT.GT.2) GO TO 211
WRITE(6,4)
DO 112 II=1,NVIB
IVIB=NFRQ(II)
FRQI=FREQ(IVIB)
DO 112 JJ=1,II
JVIB=NFRQ(JJ)
FRQJ=FREQ(JVIB)
XRS=XIJ(IVIB,JVIB)
WRITE(6,5) II,JJ,FRQI,FRQJ,XRS
112 CONTINUE
C
C:::::::::::::::::::::::::::::::::::::::
C:::CALCULATE FUNDAMENTAL FREQUENCIES:::
C:::::::::::::::::::::::::::::::::::::::
211 CONTINUE
WRITE(6,6)
DO 115 II=1,NVIB
IVIB=NFRQ(II)
VALU1=FREQ(IVIB)
VALU2=XIJ(IVIB,IVIB)*2.0D+00
VALU3=A00
DO 114 JJ=1,NVIB
JVIB=NFRQ(JJ)
IF(IVIB.EQ.JVIB) GO TO 114
VALU3=VALU3+XIJ(IVIB,JVIB)
114 CONTINUE
DELTA=VALU2+VALU3*0.5D+00
VALUT=VALU1+DELTA
WRITE(6,7) II,VALU1,DELTA,VALUT
115 CONTINUE
C
RETURN
END