subroutine HOO_DMBE4_init() c M.R. Pastrana, L.A.M. Quintales, J. Brandas, and A.J.C. Varandas, J. Phys. Chem. v. 94, p. 8037 (1990). return end cmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmc SUBROUTINE HOO_DMBE4_pes(X,F) C This is the DMBE IV potential energy surface for H + O2 IMPLICIT DOUBLE PRECISION(A-H,O-Z) DIMENSION X(3) COMMON/COEFF_HOO_DMBE4/C(52) COMMON/THRBOD_HOO_DMBE4/POLQ,DECAY1,DECAY2,DECAY3,R1,R2,R3 COMMON/REFGEO_HOO_DMBE4/R10,R20,R30 COMMON/TEST_HOO_DMBE4/ITEST C **************************************************************** c c Atom sequence: H(1)-O(2)-O(3) c Now, X(1) is the distance of H-O(2), X(2) is H-O(3), X(3) is O-O c c R1=X(1) c R2=X(2) c R3=X(3) c=======dyna R1=X(3) R2=X(1) R3=X(2) c=======dyna Q1=1.0D0/DSQRT(3.0D0)*(R1+R2+R3) Q2=1.0D0/DSQRT(2.0D0)*(R2-R3) Q3=1.0D0/DSQRT(6.0D0)*(2.0D0*R1-R2-R3) F=VOO_HOO_DMBE4(R1)+VOH_HOO_DMBE4(R2)+VOH_HOO_DMBE4(R3)+ $THREBQ_HOO_DMBE4(Q1,Q2,Q3)+ 1 EXDIS_HOO_DMBE4(R1,R2,R3)+ELECT_HOO_DMBE4(R1,R2,R3) F =F + 0.19157D0 RETURN END FUNCTION THREBQ_HOO_DMBE4(Q1,Q2,Q3) IMPLICIT DOUBLE PRECISION(A-H,O-Z) COMMON/COEFF_HOO_DMBE4/C(52) COMMON/THRBOD_HOO_DMBE4/POLQ,DECAY1,DECAY2,DECAY3,R1,R2,R3 COMMON/REFGEO_HOO_DMBE4/R10,R20,R30 C **************************************************************** Q12=Q1*Q1 Q13=Q12*Q1 Q14=Q13*Q1 Q15=Q14*Q1 Q16=Q15*Q1 Q22=Q2*Q2 Q32=Q3*Q3 TQ1=Q22+Q32 TQ2=Q32-3.0D0*Q22 TQ3=Q22-Q32 TQ12=TQ1*TQ1 TQ13=TQ12*TQ1 TQ22=TQ2*TQ2 S1=R1-R10 S2=R2-R20 S3=R3-R30 POLQ=C(1)*Q1+C(2)*Q12+C(3)*TQ1+C(4)*Q13+C(5)*Q1*TQ1+ 1C(6)*Q3*TQ2+C(7)*Q14+C(8)*Q12*TQ1+C(9)*TQ1**2+C(10)*Q1*Q3*TQ2+ 2C(11)*Q3+C(12)*Q1*Q3+C(13)*TQ3+C(14)*Q12*Q3+C(15)*Q1*TQ3+ 3C(16)*Q3*TQ1+C(17)*Q13*Q3+C(18)*Q12*TQ3+C(19)*Q1*Q3*TQ1+ 4C(20)*Q32*TQ2+C(21)*TQ1*TQ3+C(22)+C(23)*Q15+C(24)*Q13*TQ1+ 5C(25)*Q1*TQ12+C(26)*Q12*Q3*TQ2+C(27)*Q3*TQ1*TQ2+C(28)*Q14*Q3+ 6C(29)*Q13*TQ3+C(30)*Q12*Q3*TQ1+C(31)*Q1*Q32*TQ2+C(32)*Q1*TQ1*TQ3+ 7C(33)*Q3*TQ12+C(34)*Q3*TQ2*TQ3+C(35)*Q16+C(36)*Q14*TQ1+ 8C(37)*Q12*TQ12+C(38)*Q13*Q3*TQ2+C(39)*Q1*Q3*TQ1*TQ2+C(40)*TQ13+ 9C(41)*Q32*TQ22+C(42)*Q15*Q3+C(43)*Q14*TQ3+C(44)*Q13*Q3*TQ1+ AC(45)*Q12*Q32*TQ2+C(46)*Q12*TQ1*TQ3+C(47)*Q1*Q3*TQ12+ BC(48)*Q1*Q3*TQ2*TQ3+C(49)*Q32*TQ1*TQ2+C(50)*TQ12*TQ3 DECAY1=1.0D0-DTANH(C(51)*S1) DECAY2=1.0D0-DTANH(C(52)*S2) DECAY3=1.0D0-DTANH(C(52)*S3) THREBQ_HOO_DMBE4=POLQ*DECAY1*DECAY2*DECAY3 RETURN END FUNCTION VOH_HOO_DMBE4(R) IMPLICIT DOUBLE PRECISION(A-H,O-Z) C **************************************************************** VOH_HOO_DMBE4=EHFOH_HOO_DMBE4(R)+DISOH_HOO_DMBE4(R) RETURN END FUNCTION EHFOH_HOO_DMBE4(R) IMPLICIT DOUBLE PRECISION(A-H,O-Z) DIMENSION ASV(4) COMMON/DIATDI_HOO_DMBE4/R0OO,RMOO,R0OH,RMOH C **************************************************************** DATA D,ASV/0.13825385D0,2.6564788D0,1.7450528D0,0.71014391D0, 1 2.5453276D0/ C **************************************************************** X=R-RMOH R2=X*X R3=R2*X EHFOH_HOO_DMBE4=-D*(1.0D0+ASV(1)*X+ASV(2)*R2+ASV(3)*R3)*DEXP(-ASV( $4)*X) RETURN END FUNCTION DISOH_HOO_DMBE4(R) IMPLICIT DOUBLE PRECISION(A-H,O-Z) COMMON/DISPC_HOO_DMBE4/COO(10),COH(10) COMMON/DIATDI_HOO_DMBE4/R0OO,RMOO,R0OH,RMOH C **************************************************************** DISOH_HOO_DMBE4=DISP_HOO_DMBE4(R,COH(6),COH(8),COH(10),R0OH,RMOH) RETURN END FUNCTION VOO_HOO_DMBE4(R) IMPLICIT DOUBLE PRECISION(A-H,O-Z) C **************************************************************** VOO_HOO_DMBE4=EHFOO_HOO_DMBE4(R)+DISOO_HOO_DMBE4(R) RETURN END FUNCTION EHFOO_HOO_DMBE4(R) IMPLICIT DOUBLE PRECISION(A-H,O-Z) DIMENSION ASV(4) COMMON/DIATDI_HOO_DMBE4/R0OO,RMOO,R0OH,RMOH C **************************************************************** DATA D,ASV/0.14291202D0,3.6445906D0,3.9281238D0,2.0986689D0, 1 3.3522498D0/ C **************************************************************** X=R-RMOO R2=X*X R3=R2*X EHFOO_HOO_DMBE4=-D*(1.0D0+ASV(1)*X+ASV(2)*R2+ASV(3)*R3)*DEXP(-ASV( $4)*X) RETURN END FUNCTION DISOO_HOO_DMBE4(R) IMPLICIT DOUBLE PRECISION(A-H,O-Z) COMMON/DISPC_HOO_DMBE4/COO(10),COH(10) COMMON/DIATDI_HOO_DMBE4/R0OO,RMOO,R0OH,RMOH C **************************************************************** DISOO_HOO_DMBE4=DISP_HOO_DMBE4(R,COO(6),COO(8),COO(10),R0OO,RMOO) RETURN END FUNCTION CEF_HOO_DMBE4(CAS,RK01,RK11,RK02,RK12,RE1,RE2,R1,R2) IMPLICIT DOUBLE PRECISION(A-H,O-Z) CEF_HOO_DMBE4=0.5D0*CAS*((1.0D0-RK01*DEXP(-RK11*(R1-RE1)))*DTANH( $RK12*R2)+ 1 (1.0D0-RK02*DEXP(-RK12*(R2-RE2)))*DTANH(RK11*R1)) RETURN END FUNCTION EXDIS_HOO_DMBE4 (R1,R2,R3) IMPLICIT DOUBLE PRECISION(A-H,O-Z) COMMON/DISPC_HOO_DMBE4/COO(10),COH(10) COMMON/RKVAL_HOO_DMBE4/RK0OO(10),RK1OO(10),RK0OH(10),RK1OH(10) COMMON/DISCO_HOO_DMBE4/CEFOO(10),CEFOH2(10),CEFOH3(10),CEDOO(10), $CEDOH2(10) COMMON/DISCO2_HOO_DMBE4/CEDOH3(10) COMMON/DIATDI_HOO_DMBE4/R0OO,RMOO,R0OH,RMOH C **************************************************************** DO 10 IN=6,10,2 CEFOO(IN)=CEF_HOO_DMBE4(COO(IN),RK0OH(IN),RK1OH(IN),RK0OH(IN), $RK1OH(IN), 1 RMOH,RMOH,R2,R3) CEDOO(IN)=CEFOO(IN)-COO(IN) CEFOH2(IN)=CEF_HOO_DMBE4(COH(IN),RK0OO(IN),RK1OO(IN),RK0OH(IN), $RK1OH(IN), 1 RMOO,RMOH,R1,R3) CEDOH2(IN)=CEFOH2(IN)-COH(IN) CEFOH3(IN)=CEF_HOO_DMBE4(COH(IN),RK0OO(IN),RK1OO(IN),RK0OH(IN), $RK1OH(IN), 1 RMOO,RMOH,R1,R2) CEDOH3(IN)=CEFOH3(IN)-COH(IN) 10 CONTINUE EXDIS_HOO_DMBE4=DISP_HOO_DMBE4(R1,CEDOO(6),CEDOO(8),CEDOO(10),R0OO $,RMOO) 1 +DISP_HOO_DMBE4(R2,CEDOH2(6),CEDOH2(8),CEDOH2(10),R0OH,RMOH) 2 +DISP_HOO_DMBE4(R3,CEDOH3(6),CEDOH3(8),CEDOH3(10),R0OH,RMOH) RETURN END FUNCTION ELECT_HOO_DMBE4(R1,R2,R3) IMPLICIT DOUBLE PRECISION(A-H,O-Z) COMMON/POLAR_HOO_DMBE4/C4,C5 COMMON/RKVAL_HOO_DMBE4/RK0OO(10),RK1OO(10),RK0OH(10),RK1OH(10) COMMON/DIATDI_HOO_DMBE4/R0OO,RMOO,R0OH,RMOH COMMON/DAMPC_HOO_DMBE4/ADAMP(10),BDAMP(10) COMMON/WELECT_HOO_DMBE4/C4OHR2,C5OHR2,C4OHR3,C5OHR3,C4OO,C5OO, $TERM4,TERM5 C **************************************************************** C42=C4 C43=C4 C52=C5 C53=C5 R23=R2**3 R24=R23*R2 R33=R3**3 R34=R33*R3 R14=R1**4 R15=R14*R1 R25=R24*R2 R35=R34*R3 RMQ=RMOH**4 RMQ5=0.50D0/RMQ RMR3=RMQ5*R34 RMR2=RMQ5*R24 RMR33=RMQ5*R33 RMR23=RMQ5*R23 TAO=DTANH(RK1OO(4)*R1) TAH2=DTANH(RK1OH(4)*R2) TAH3=DTANH(RK1OH(4)*R3) EX3=DEXP(-RK1OH(4)*(R3-RMOH)) EX2=DEXP(-RK1OH(4)*(R2-RMOH)) R3E3=RMR3*EX3 R2E2=RMR2*EX2 CRE43=C4*R3E3 CRE42=C4*R2E2 CRE53=C5*R3E3 CRE52=C5*R2E2 C4OHR2=CRE43*TAO C5OHR2=CRE53*TAO C4OHR3=CRE42*TAO C5OHR3=CRE52*TAO C4OO=CRE43*TAH2+CRE42*TAH3 C5OO=CRE53*TAH2+CRE52*TAH3 RROH2=2.0D0*R2/(RMOH+2.5D0*R0OH) RROH3=2.0D0*R3/(RMOH+2.5D0*R0OH) RROO=2.0D0*R1/(RMOO+2.5D0*R0OO) TERM4=C4OO/R14*(1.0D0-DEXP(-ADAMP(4)*RROO-BDAMP(4)*RROO**2))**4+ 1 C4OHR2/R24*(1.0D0-DEXP(-ADAMP(4)*RROH2-BDAMP(4)*RROH2**2))**4+ 2 C4OHR3/R34*(1.0D0-DEXP(-ADAMP(4)*RROH3-BDAMP(4)*RROH3**2))**4 TERM5=C5OO/R15*(1.0D0-DEXP(-ADAMP(5)*RROO-BDAMP(5)*RROO**2))**5+ 1 C5OHR2/R25*(1.0D0-DEXP(-ADAMP(5)*RROH2-BDAMP(5)*RROH2**2))**5+ 2 C5OHR3/R35*(1.0D0-DEXP(-ADAMP(5)*RROH3-BDAMP(5)*RROH3**2))**5 ELECT_HOO_DMBE4=TERM4+TERM5 RETURN END FUNCTION DISP_HOO_DMBE4(R,C6,C8,C10,R0,RM) C **************************************************************** IMPLICIT DOUBLE PRECISION(A-H,O-Z) COMMON/DAMPC_HOO_DMBE4/ADAMP(10),BDAMP(10) C **************************************************************** R6=R**6 R8=R6*R*R R10=R8*R*R RR=2.0D0*R/(RM+2.5D0*R0) D6=(1.0D0-DEXP(-ADAMP(6)*RR-BDAMP(6)*RR*RR))**6 D8=(1.0D0-DEXP(-ADAMP(8)*RR-BDAMP(8)*RR*RR))**8 D10=(1.0D0-DEXP(-ADAMP(10)*RR-BDAMP(10)*RR*RR))**10 DISP_HOO_DMBE4=-C6/R6*D6-C8/R8*D8-C10/R10*D10 RETURN END BLOCK DATA HO2DAT_HOO_DMBE4 IMPLICIT DOUBLE PRECISION(A-H,O-Z) COMMON/COEFF_HOO_DMBE4/C(52) COMMON/DISPC_HOO_DMBE4/COO(10),COH(10) COMMON/DIATDI_HOO_DMBE4/R0OO,RMOO,R0OH,RMOH COMMON/RKVAL_HOO_DMBE4/RK0OO(10),RK1OO(10),RK0OH(10),RK1OH(10) COMMON/POLAR_HOO_DMBE4/C4,C5 COMMON/DAMPC_HOO_DMBE4/ADAMP(10),BDAMP(10) COMMON/REFGEO_HOO_DMBE4/R10,R20,R30 C *************************************************************** DATA C/ 1 .49040645D+01, -.86748216D+01, .50555792D+01, .42941301D+01, 1 -.41874792D+01, .13461379D+00, -.99064922D+00, .13358488D+01, 1 .13495231D+01, -.18529696D+00, -.23534213D+02, .24289930D+02, 1 -.50209026D+01, -.10365484D+02, .46692224D+01, -.14747138D+01, 1 .23119718D+01, -.18247842D+01, -.28472166D+00, .51036509D+00, 1 .19124083D+00, .45405729D+01, .11087611D+00, -.19990481D+00, 1 -.37356178D+00, .46142042D-01, -.20565580D+00, -.27015963D+00, 1 .34085281D+00, .28321162D+00, -.11558481D+00, -.29448886D+00, 1 -.52932488D+00, .58159523D-01, -.48649560D-02, .11949167D-01, 1 .21409804D-01, -.20620608D-02, .30177088D-01, .27880291D-01, 1 .88458711D-02, .13137410D-01, -.24705619D-01, -.31085889D-01, 1 .34317857D-02, .52593878D-01, .79500714D-01, -.79782216D-02, 2 .31164575D-01, -.28737598D-01, .98201698D+00, .62000000D+00/ DATA R0OO,RMOO,R0OH,RMOH/5.661693D0,2.2818D0,6.294894D0,1.8344D0/ DATA COO/0.0D0,0.0D0,0.0D0,0.0D0,0.D0,15.40D0,0.0D0,235.219943D0, 1 0.0D0,4066.23929D0/ DATA COH/0.0D0,0.0D0,0.0D0,0.0D0,0.D0,10.00D0,0.0D0,180.447673D0, 1 0.0D0,3685.25842D0/ DATA C4,C5/-0.92921D0,-1.79000D0/ DATA RK0OO/0.0D0,0.0D0,0.0D0,0.0D0,0.0D0,-.27847758D0,0.0D0, 1 -.46815641D0,0.0D0,-1.20506384D0/ DATA RK1OO/0.0D0,0.0D0,0.0D0,3.35224980D0,3.35224980D0, 1 0.95273753D0,0.0D0,0.94148408D0,0.0D0,0.72379129D0/ DATA RK0OH/0.0D0,0.0D0,0.0D0,0.0D0,0.0D0,0.02465005D0,0.0D0, 1 0.05036950D0,0.0D0,0.06294371D0/ DATA RK1OH/0.0D0,0.0D0,0.0D0,2.54532760D0,2.54532760D0, 1 0.68758097D0,0.0D0,0.82542359D0,0.0D0,0.94034225D0/ DATA ADAMP/0.0D0,0.0D0,0.0D0,5.0079875D0,3.8428294D0,3.0951333D0, 1 0.0D0,2.1999000D0,0.0D0,1.6880714D0/ DATA BDAMP/0.0D0,0.0D0,0.D0,10.6645006D0,9.6758155D0,8.7787895D0, 1 0.0D0,7.2265123D0,0.0D0,5.9487108D0/ DATA R10,R20,R30/2.5143000D0,2.6469057D0,2.6469057D0/ END