----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT---- | | | COUPLED CHANNEL MOLECULAR SCATTERING PROGRAM OF J. M. HUTSON AND S. GREEN | | VERSION 1 BY S. GREEN (NOV 1973); THIS IS VERSION 14 (AUG 94) | | | | RUN ON 31 Aug 1994 AT 11:30:36 | | | ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT---- PUBLICATIONS RESULTING FROM THE USE OF THIS PROGRAM SHOULD REFER TO J. M. HUTSON AND S. GREEN, MOLSCAT COMPUTER CODE, VERSION 14 (AUG 94) DISTRIBUTED BY COLLABORATIVE COMPUTATIONAL PROJECT NO. 6 OF THE SCIENCE AND ENGINEERING RESEARCH COUNCIL (UK) /INPUT/ DATA ARE -- RUN LABEL = P-H2 - P-H2 W/ SE POTL OF ZARUR AND RABITZ FROM VSTAR SCRATCH CORE STORAGE ALLOCATION IS 1000000(8-BYTE) WORDS ( 7812.50 KBYTES) 2 INTEGER(S) CAN BE STORED IN EACH WORD. INTEGRATOR REQUESTED BY INPUT VALUE INTFLG = 3 COUPLED EQUATIONS SOLVED BY WALKER-LIGHT R-MATRIX PROPAGATOR ALGORITHM PARAMETERS ARE RMIN = .43 DR = .30E-01 RMAX = 20.00 VTOL = .10D-05 RMID =9999.00 MAXSTP = 10000 RVFAC = 1.10 OVERRIDES INPUT RMID IRXSET = 1 OPTION. RMAX ADJUSTED AUTOMATICALLY FOR EACH NEW JTOT,MVAL IRMSET = 9 OPTION. RMIN CHOSEN AUTOMATICALLY FOR EACH NEW JTOT AND DEEPLY CLOSED CHANNELS DROPPED IN LONG-RANGE REGION NOTE THAT BASIS SET CONTRACTION IS PERFORMED FOR ENERGY(1), SO THAT SUBSEQUENT ENERGIES MUST NOT BE SIGNIFICANTLY HIGHER. ENERGY-INDEPENDENT MATRICES WILL BE SAVED TEMPORARILY ON UNIT 1 REDUCED MASS FOR COLLISION = 1.000000000 A.M.U. CONTROL DATA FOR TOTAL ANGULAR MOMENTUM IS JTOT FROM 0 TO 2 IN STEPS OF 1 0 INPUT ENERGY VALUES ASSUMED TO BE IN UNITS OF 1/CM BY DEFAULT. CONTROL DATA FOR TOTAL ENERGIES. CALCULATIONS WILL BE PERFORMED FOR 2 VALUES ENERGY NO. 1 = 1209.900000000 (1/CM) = .150008536315 E.V. ENERGY NO. 2 = 806.600000000 (1/CM) = .100005690877 E.V. PRINT LEVEL (PRNTLV) = 3 OTHER PRINT CONTROLS ISIGPR = 1 ITHROW = 0 ======================================================================================================================== /BASIS/ DATA ARE -- 0 INPUT ENERGY VALUES ASSUMED TO BE IN UNITS OF 1/CM BY DEFAULT. COLLISION TYPE IS LINEAR ROTOR - LINEAR ROTOR. 0 IDENT PARAMETER SPECIFIES THAT TARGET AND PROJECTILE ARE IDENTICAL. PROPERLY SYMMETRIZED FUNCTIONS WILL BE CONSTRUCTED. FOR NUCLEAR SPIN = .00, BOSE STATISTICAL WEIGHTS ARE ANTI-SYMMETRIC, WT(1) = .0000, SYMMETRIC, WT(2) = 1.0000 TARGET/PROJECTILE ENERGY LEVELS TAKEN FROM &BASIS (JLEVEL) INPUT. NLEVEL = 3 ENERGY LEVELS COMPUTED FROM B(E) = 60.800000 PROJECTILE ENERGY LEVELS COMPUTED FROM B(E) = 60.800000 LEVEL ENERGY(1/CM) J1 J2 J12 SIG INDX 1 .0000000 0 0 0 1 2 364.8000000 2 0 2 2 3 729.6000000 2 2 0 3 4 729.6000000 2 2 1 3 5 729.6000000 2 2 2 3 6 729.6000000 2 2 3 3 7 729.6000000 2 2 4 3 ======================================================================================================================== STANDARD MOLSCAT POTENL ROUTINE (AUG 94) CALLED FOR POTENTIAL. /POTL/ DATA ARE -- ANGULAR DEPENDENCE OF POTENTIAL EXPANDED IN TERMS OF CONTRACTED NORMALISED SPHERICAL HARMONICS, SUM(M1,M2,M) C(L1,M1,L2,M2,L,M) Y(L1,M1) Y(L2,M2) Y(L,M) SEE RABITZ, J. CHEM. PHYS. 57, 1718 (1972) INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 1 WHICH HAS L1 = 0 L2 = 0 L = 0 0 FARRAR-LEE MSV H2-H2 POTENTIAL / RM=3.49, EPSIL=24.17 SET INTERNALLY. FOR R LESS THAN 1.0754, MORSE BETA = 6.5000 FOR R GREATER THAN 1.4000, VAN DER WAAL C6, C8 = 1.32601 .29375 (EPSIL/RM**N). CUBIC SPLINE COEFFICIENTS, TO INCREASING POWERS OF R, ARE AS FOLLOWS -.68294444D+01 .72113010D+01 -.76899426D+00 -.71252210D+00 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 2 WHICH HAS L1 = 2 L2 = 0 L = 2 0 FARRAR-LEE MSV H2-H2 POTENTIAL / RM=3.49, EPSIL=24.17 SET INTERNALLY. ANISOTROPIC TERM IS .14/5.0 TIMES ISOTROPIC TERM FOR R LESS THAN 1.0754, MORSE BETA = 6.5000 FOR R GREATER THAN 1.4000, VAN DER WAAL C6, C8 = 1.32601 .29375 (EPSIL/RM**N). CUBIC SPLINE COEFFICIENTS, TO INCREASING POWERS OF R, ARE AS FOLLOWS -.68294444D+01 .72113010D+01 -.76899426D+00 -.71252210D+00 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 3 WHICH HAS L1 = 0 L2 = 2 L = 2 0 FARRAR-LEE MSV H2-H2 POTENTIAL / RM=3.49, EPSIL=24.17 SET INTERNALLY. ANISOTROPIC TERM IS .14/5.0 TIMES ISOTROPIC TERM FOR R LESS THAN 1.0754, MORSE BETA = 6.5000 FOR R GREATER THAN 1.4000, VAN DER WAAL C6, C8 = 1.32601 .29375 (EPSIL/RM**N). CUBIC SPLINE COEFFICIENTS, TO INCREASING POWERS OF R, ARE AS FOLLOWS -.68294444D+01 .72113010D+01 -.76899426D+00 -.71252210D+00 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 4 WHICH HAS L1 = 2 L2 = 2 L = 4 0 QUADRUPOLE-QUADRUPOLE LONG-RANGE W/ Q=.662 BUCKINGHAM. NUMBER OF UNIQUE POWERS = 0 POTENL PROCESSING FINISHED. ENERGY IN UNITS OF EPSILON = 24.17000 CM-1 R IN UNITS OF RM = 3.49000 ANGSTROMS MXLAM = 4 NPOTL = 4 IVCHK. IV() INDEXING IS NOT REQUESTED. ======================================================================================================================== 0 STATE-TO-STATE INTEGRAL CROSS-SECTIONS WILL BE COMPUTED BUT NOT STORED ON DISK ======================================================================================================================== INITIALIZATION DONE. TIME WAS .01 CPU SECS. 70 WORDS OF STORAGE USED. 1================================ P-H2 - P-H2 W/ SE POTL OF ZARUR AND RABITZ FROM VSTAR ================================= ANGULAR MOMENTUM JTOT = 0 **************************** *** *** NOTE. JTOT = 0. 1, ODD EXCHANGE SKIPPED BECAUSE WEIGHT = 0.0 *** *** *** NOTE. JTOT = 0. 2, ODD EXCHANGE SKIPPED BECAUSE WEIGHT = 0.0 *** INNER CLASSICAL TURNING POINT AT R = .7330 RADIAL INTEGRATION WILL START AT R = .4240 RMID = .81 OBTAINED FROM RVFAC = 1.100 0 START R-MATRIX PROPAGATOR AT RMIN = .42403 FINISHED AT RUP = 34.05610 AFTER 117 STEPS JTOT= 0. 3 E( 1)= 1209.900, MAX D/O-D= 3.6D-02 0.0D+00 TIME= .07 JTOT= 0. 3 E( 2)= 806.600, MAX D/O-D= 6.0D-01 0.0D+00 TIME= .01 INNER CLASSICAL TURNING POINT AT R = .6773 RADIAL INTEGRATION WILL START AT R = .4150 RMID = .75 OBTAINED FROM RVFAC = 1.100 0 START R-MATRIX PROPAGATOR AT RMIN = .41497 FINISHED AT RUP = 40.31050 AFTER 114 STEPS JTOT= 0. 4 E( 1)= 1209.900, MAX D/O-D= 6.5D-01 5.7D-03 TIME= .12 JTOT= 0. 4 E( 2)= 806.600, MAX D/O-D= 9.1D-01 4.4D-03 TIME= .03 ANGULAR MOMENTUM JTOT = 1 **************************** *** *** NOTE. JTOT = 1. 1, ODD EXCHANGE SKIPPED BECAUSE WEIGHT = 0.0 *** *** *** NOTE. JTOT = 1. 2, ODD EXCHANGE SKIPPED BECAUSE WEIGHT = 0.0 *** INNER CLASSICAL TURNING POINT AT R = .7032 RADIAL INTEGRATION WILL START AT R = .4225 RMID = .77 OBTAINED FROM RVFAC = 1.100 0 START R-MATRIX PROPAGATOR AT RMIN = .42250 FINISHED AT RUP = 28.27325 AFTER 108 STEPS JTOT= 1. 3 E( 1)= 1209.900, MAX D/O-D= 3.6D-01 1.1D-03 TIME= .06 JTOT= 1. 3 E( 2)= 806.600, MAX D/O-D= 9.2D-01 4.7D-04 TIME= .02 INNER CLASSICAL TURNING POINT AT R = .7029 RADIAL INTEGRATION WILL START AT R = .4228 RMID = .77 OBTAINED FROM RVFAC = 1.100 0 START R-MATRIX PROPAGATOR AT RMIN = .42278 FINISHED AT RUP = 34.15381 AFTER 113 STEPS JTOT= 1. 4 E( 1)= 1209.900, MAX D/O-D= 9.4D-02 1.1D-03 TIME= .08 JTOT= 1. 4 E( 2)= 806.600, MAX D/O-D= 1.8D+00 5.0D-04 TIME= .02 ANGULAR MOMENTUM JTOT = 2 **************************** *** *** NOTE. JTOT = 2. 1, ODD EXCHANGE SKIPPED BECAUSE WEIGHT = 0.0 *** *** *** NOTE. JTOT = 2. 2, ODD EXCHANGE SKIPPED BECAUSE WEIGHT = 0.0 *** INNER CLASSICAL TURNING POINT AT R = .6993 RADIAL INTEGRATION WILL START AT R = .4189 RMID = .77 OBTAINED FROM RVFAC = 1.100 0 START R-MATRIX PROPAGATOR AT RMIN = .41885 FINISHED AT RUP = 38.75332 AFTER 116 STEPS JTOT= 2. 3 E( 1)= 1209.900, MAX D/O-D= 4.1D-01 4.6D-03 TIME= .15 JTOT= 2. 3 E( 2)= 806.600, MAX D/O-D= 6.0D+00 2.2D-03 TIME= .05 INNER CLASSICAL TURNING POINT AT R = .6783 RADIAL INTEGRATION WILL START AT R = .4153 RMID = .75 OBTAINED FROM RVFAC = 1.100 0 START R-MATRIX PROPAGATOR AT RMIN = .41529 FINISHED AT RUP = 40.10290 AFTER 114 STEPS JTOT= 2. 4 E( 1)= 1209.900, MAX D/O-D= 3.4D+00 2.8D-02 TIME= .33 JTOT= 2. 4 E( 2)= 806.600, MAX D/O-D= 5.6D+00 2.1D-02 TIME= .09 1 P-H2 - P-H2 W/ SE POTL OF ZARUR AND RABITZ FROM VSTAR ENERGY JTOTL JSTEP JTOTU F I SIG(F,I) 1209.900000 0 1 2 1 1 4.037426D+00 1209.900000 0 1 2 2 1 3.340857D-02 1209.900000 0 1 2 3 1 1.067308D-03 1209.900000 0 1 2 1 2 9.565974D-03 1209.900000 0 1 2 2 2 8.835110D-01 1209.900000 0 1 2 3 2 1.541201D-02 1209.900000 0 1 2 1 3 1.075441D-04 1209.900000 0 1 2 2 3 5.423564D-03 1209.900000 0 1 2 3 3 2.859495D+00 806.600000 0 1 2 1 1 5.945653D+00 806.600000 0 1 2 2 1 2.542039D-02 806.600000 0 1 2 3 1 3.044075D-04 806.600000 0 1 2 1 2 9.282067D-03 806.600000 0 1 2 2 2 1.695137D+00 806.600000 0 1 2 3 2 6.115477D-03 806.600000 0 1 2 1 3 1.275507D-04 806.600000 0 1 2 2 3 7.017708D-03 806.600000 0 1 2 3 3 1.554685D+01 ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT---- | | | COUPLED CHANNEL MOLECULAR SCATTERING PROGRAM OF J. M. HUTSON AND S. GREEN, VERSION 14 (AUG 94) | | | | THIS RUN USED 1.05 CPU SECS AND 1405 OF THE ALLOCATED 1000000 WORDS OF STORAGE | | | ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT---- ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT---- | | | COUPLED CHANNEL MOLECULAR SCATTERING PROGRAM OF J. M. HUTSON AND S. GREEN | | VERSION 1 BY S. GREEN (NOV 1973); THIS IS VERSION 14 (AUG 94) | | | | RUN ON 31 Aug 1994 AT 11:30:38 | | | ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT---- PUBLICATIONS RESULTING FROM THE USE OF THIS PROGRAM SHOULD REFER TO J. M. HUTSON AND S. GREEN, MOLSCAT COMPUTER CODE, VERSION 14 (AUG 94) DISTRIBUTED BY COLLABORATIVE COMPUTATIONAL PROJECT NO. 6 OF THE SCIENCE AND ENGINEERING RESEARCH COUNCIL (UK) /INPUT/ DATA ARE -- RUN LABEL = P-H2 - O-H2 W/ SE POTL OF ZARUR AND RABITZ FROM VSTAR SCRATCH CORE STORAGE ALLOCATION IS 1000000(8-BYTE) WORDS ( 7812.50 KBYTES) 2 INTEGER(S) CAN BE STORED IN EACH WORD. INTEGRATOR REQUESTED BY INPUT VALUE INTFLG = 8 +- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + HIBRIDON: MODIFIED LOG DERIVATIVE - AIRY INTEGRATOR + + ALL PUBLICATIONS RESULTING FROM USE OF THIS INTEGRATOR MUST INCLUDE + + THE FOLLOWING REFERENCE: + + M.H. ALEXANDER AND D.E. MANOLOPOULOS, J. CHEM. PHYS. 86, 2044-2050 (1987) + +- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + INTEGRATION PARAMETERS ARE RMIN = .43 STEPS = 5.0 RMAX = 20.00 IABSDR = 0 AIRY PARAMETERS RMID = 9999.0000 DRAIRY= -1.0000 TOLHI= 1.070000 POWRX = 3.00 RVFAC = 1.30 OVERRIDES INPUT RMID DRAIRY.LT.0 TAKES INITIAL AIRY STEP SIZE FROM MODIFIED LOG-DERIVATIVE VALUE. TOLHI.GE.1 -- AIRY STEP SIZE INCREASED BY FACTOR OF TOLHI AT EACH STEP IRXSET = 1 OPTION. RMAX ADJUSTED AUTOMATICALLY FOR EACH NEW JTOT,MVAL IRMSET = 8 OPTION. RMIN CHOSEN AUTOMATICALLY FOR EACH NEW JTOT ENERGY-INDEPENDENT MATRICES WILL BE SAVED TEMPORARILY ON UNIT 1 REDUCED MASS FOR COLLISION = 1.000000000 A.M.U. CONTROL DATA FOR TOTAL ANGULAR MOMENTUM IS JTOT FROM 10 TO 12 IN STEPS OF 1 0 INPUT ENERGY VALUES ASSUMED TO BE IN UNITS OF 1/CM BY DEFAULT. CONTROL DATA FOR TOTAL ENERGIES. CALCULATIONS WILL BE PERFORMED FOR 2 VALUES ENERGY NO. 1 = 2016.400000000 (1/CM) = .250001828768 E.V. ENERGY NO. 2 = 1613.100000000 (1/CM) = .199998983329 E.V. PRINT LEVEL (PRNTLV) = 3 OTHER PRINT CONTROLS ISIGPR = 1 ITHROW = 0 ======================================================================================================================== /BASIS/ DATA ARE -- 0 INPUT ENERGY VALUES ASSUMED TO BE IN UNITS OF 1/CM BY DEFAULT. COLLISION TYPE IS LINEAR ROTOR - LINEAR ROTOR. TARGET/PROJECTILE ENERGY LEVELS TAKEN FROM &BASIS (JLEVEL) INPUT. NLEVEL = 3 ENERGY LEVELS COMPUTED FROM B(E) = 60.800000 PROJECTILE ENERGY LEVELS COMPUTED FROM B(E) = 60.800000 LEVEL ENERGY(1/CM) J1 J2 J12 SIG INDX 1 121.6000000 0 1 1 1 2 729.6000000 0 3 3 2 3 486.4000000 2 1 1 3 4 486.4000000 2 1 2 3 5 486.4000000 2 1 3 3 ======================================================================================================================== STANDARD MOLSCAT POTENL ROUTINE (AUG 94) CALLED FOR POTENTIAL. /POTL/ DATA ARE -- ANGULAR DEPENDENCE OF POTENTIAL EXPANDED IN TERMS OF CONTRACTED NORMALISED SPHERICAL HARMONICS, SUM(M1,M2,M) C(L1,M1,L2,M2,L,M) Y(L1,M1) Y(L2,M2) Y(L,M) SEE RABITZ, J. CHEM. PHYS. 57, 1718 (1972) INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 1 WHICH HAS L1 = 0 L2 = 0 L = 0 0 FARRAR-LEE MSV H2-H2 POTENTIAL / RM=3.49, EPSIL=24.17 SET INTERNALLY. FOR R LESS THAN 1.0754, MORSE BETA = 6.5000 FOR R GREATER THAN 1.4000, VAN DER WAAL C6, C8 = 1.32601 .29375 (EPSIL/RM**N). CUBIC SPLINE COEFFICIENTS, TO INCREASING POWERS OF R, ARE AS FOLLOWS -.68294444D+01 .72113010D+01 -.76899426D+00 -.71252210D+00 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 2 WHICH HAS L1 = 2 L2 = 0 L = 2 0 FARRAR-LEE MSV H2-H2 POTENTIAL / RM=3.49, EPSIL=24.17 SET INTERNALLY. ANISOTROPIC TERM IS .14/5.0 TIMES ISOTROPIC TERM FOR R LESS THAN 1.0754, MORSE BETA = 6.5000 FOR R GREATER THAN 1.4000, VAN DER WAAL C6, C8 = 1.32601 .29375 (EPSIL/RM**N). CUBIC SPLINE COEFFICIENTS, TO INCREASING POWERS OF R, ARE AS FOLLOWS -.68294444D+01 .72113010D+01 -.76899426D+00 -.71252210D+00 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 3 WHICH HAS L1 = 0 L2 = 2 L = 2 0 FARRAR-LEE MSV H2-H2 POTENTIAL / RM=3.49, EPSIL=24.17 SET INTERNALLY. ANISOTROPIC TERM IS .14/5.0 TIMES ISOTROPIC TERM FOR R LESS THAN 1.0754, MORSE BETA = 6.5000 FOR R GREATER THAN 1.4000, VAN DER WAAL C6, C8 = 1.32601 .29375 (EPSIL/RM**N). CUBIC SPLINE COEFFICIENTS, TO INCREASING POWERS OF R, ARE AS FOLLOWS -.68294444D+01 .72113010D+01 -.76899426D+00 -.71252210D+00 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 4 WHICH HAS L1 = 2 L2 = 2 L = 4 0 QUADRUPOLE-QUADRUPOLE LONG-RANGE W/ Q=.662 BUCKINGHAM. NUMBER OF UNIQUE POWERS = 0 POTENL PROCESSING FINISHED. ENERGY IN UNITS OF EPSILON = 24.17000 CM-1 R IN UNITS OF RM = 3.49000 ANGSTROMS MXLAM = 4 NPOTL = 4 IVCHK. IV() INDEXING IS NOT REQUESTED. ======================================================================================================================== 0 STATE-TO-STATE INTEGRAL CROSS-SECTIONS WILL BE COMPUTED BUT NOT STORED ON DISK ======================================================================================================================== INITIALIZATION DONE. TIME WAS .01 CPU SECS. 62 WORDS OF STORAGE USED. 1================================ P-H2 - O-H2 W/ SE POTL OF ZARUR AND RABITZ FROM VSTAR ================================= ANGULAR MOMENTUM JTOT = 10 **************************** INNER CLASSICAL TURNING POINT AT R = .6591 RADIAL INTEGRATION WILL START AT R = .4235 RMID = .86 OBTAINED FROM RVFAC = 1.300 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .4235 TO .8568 IN 25 STEPS. ** AIRY: RSTART = .857 REND = 20.000 DRMIN = .017 DRMAX = 1.205 NSTEP = 65 JTOT= 10. 1 E( 1)= 2016.400, MAX D/O-D= 7.0D-01 9.3D-03 TIME= .36 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .4235 TO .8568 IN 25 STEPS. ** AIRY: RSTART = .857 REND = 20.000 DRMIN = .000 DRMAX = .000 NSTEP = 65 JTOT= 10. 1 E( 2)= 1613.100, MAX D/O-D= 1.2D+00 8.0D-03 TIME= .18 INNER CLASSICAL TURNING POINT AT R = .6591 RADIAL INTEGRATION WILL START AT R = .4253 RMID = .86 OBTAINED FROM RVFAC = 1.300 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .4253 TO .8568 IN 25 STEPS. ** AIRY: RSTART = .857 REND = 20.000 DRMIN = .017 DRMAX = 1.205 NSTEP = 65 JTOT= 10. 2 E( 1)= 2016.400, MAX D/O-D= 1.0D+00 1.6D-02 TIME= .54 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .4253 TO .8568 IN 25 STEPS. ** AIRY: RSTART = .857 REND = 20.000 DRMIN = .000 DRMAX = .000 NSTEP = 65 JTOT= 10. 2 E( 2)= 1613.100, MAX D/O-D= 1.4D+00 1.4D-02 TIME= .23 ANGULAR MOMENTUM JTOT = 11 **************************** INNER CLASSICAL TURNING POINT AT R = .6621 RADIAL INTEGRATION WILL START AT R = .4246 RMID = .86 OBTAINED FROM RVFAC = 1.300 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .4246 TO .8607 IN 25 STEPS. ** AIRY: RSTART = .861 REND = 20.000 DRMIN = .017 DRMAX = 1.205 NSTEP = 65 JTOT= 11. 1 E( 1)= 2016.400, MAX D/O-D= 8.1D-01 9.5D-03 TIME= .39 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .4246 TO .8607 IN 25 STEPS. ** AIRY: RSTART = .861 REND = 20.000 DRMIN = .000 DRMAX = .000 NSTEP = 65 JTOT= 11. 1 E( 2)= 1613.100, MAX D/O-D= 1.1D+00 8.0D-03 TIME= .15 INNER CLASSICAL TURNING POINT AT R = .6617 RADIAL INTEGRATION WILL START AT R = .4263 RMID = .86 OBTAINED FROM RVFAC = 1.300 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .4263 TO .8602 IN 25 STEPS. ** AIRY: RSTART = .860 REND = 20.000 DRMIN = .017 DRMAX = 1.205 NSTEP = 65 JTOT= 11. 2 E( 1)= 2016.400, MAX D/O-D= 1.3D+00 1.7D-02 TIME= .58 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .4263 TO .8602 IN 25 STEPS. ** AIRY: RSTART = .860 REND = 20.000 DRMIN = .000 DRMAX = .000 NSTEP = 65 JTOT= 11. 2 E( 2)= 1613.100, MAX D/O-D= 1.7D+00 1.4D-02 TIME= .23 ANGULAR MOMENTUM JTOT = 12 **************************** INNER CLASSICAL TURNING POINT AT R = .6654 RADIAL INTEGRATION WILL START AT R = .4259 RMID = .86 OBTAINED FROM RVFAC = 1.300 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .4259 TO .8650 IN 25 STEPS. ** AIRY: RSTART = .865 REND = 20.000 DRMIN = .017 DRMAX = 1.205 NSTEP = 65 JTOT= 12. 1 E( 1)= 2016.400, MAX D/O-D= 1.1D+00 9.6D-03 TIME= .33 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .4259 TO .8650 IN 25 STEPS. ** AIRY: RSTART = .865 REND = 20.000 DRMIN = .000 DRMAX = .000 NSTEP = 65 JTOT= 12. 1 E( 2)= 1613.100, MAX D/O-D= 1.2D+00 7.8D-03 TIME= .16 INNER CLASSICAL TURNING POINT AT R = .6646 RADIAL INTEGRATION WILL START AT R = .4274 RMID = .86 OBTAINED FROM RVFAC = 1.300 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .4274 TO .8640 IN 25 STEPS. ** AIRY: RSTART = .864 REND = 20.000 DRMIN = .017 DRMAX = 1.205 NSTEP = 65 JTOT= 12. 2 E( 1)= 2016.400, MAX D/O-D= 1.2D+00 1.7D-02 TIME= .53 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .4274 TO .8640 IN 25 STEPS. ** AIRY: RSTART = .864 REND = 20.000 DRMIN = .000 DRMAX = .000 NSTEP = 65 JTOT= 12. 2 E( 2)= 1613.100, MAX D/O-D= 1.6D+00 1.3D-02 TIME= .23 1 P-H2 - O-H2 W/ SE POTL OF ZARUR AND RABITZ FROM VSTAR ENERGY JTOTL JSTEP JTOTU F I SIG(F,I) 2016.400000 10 1 12 1 1 3.608149D+00 2016.400000 10 1 12 2 1 3.071717D-02 2016.400000 10 1 12 3 1 7.861909D-02 2016.400000 10 1 12 1 2 1.938460D-02 2016.400000 10 1 12 2 2 5.883634D+00 2016.400000 10 1 12 3 2 1.670675D-03 2016.400000 10 1 12 1 3 1.947287D-02 2016.400000 10 1 12 2 3 6.557198D-04 2016.400000 10 1 12 3 3 4.684696D+00 1613.100000 10 1 12 1 1 5.045988D+00 1613.100000 10 1 12 2 1 2.118408D-02 1613.100000 10 1 12 3 1 6.438124D-02 1613.100000 10 1 12 1 2 1.532673D-02 1613.100000 10 1 12 2 2 7.700520D+00 1613.100000 10 1 12 3 2 2.717493D-03 1613.100000 10 1 12 1 3 1.704529D-02 1613.100000 10 1 12 2 3 9.944282D-04 1613.100000 10 1 12 3 3 6.646855D+00 ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT---- | | | COUPLED CHANNEL MOLECULAR SCATTERING PROGRAM OF J. M. HUTSON AND S. GREEN, VERSION 14 (AUG 94) | | | | THIS RUN USED 3.92 CPU SECS AND 1708 OF THE ALLOCATED 1000000 WORDS OF STORAGE | | | ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT---- ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT---- | | | COUPLED CHANNEL MOLECULAR SCATTERING PROGRAM OF J. M. HUTSON AND S. GREEN | | VERSION 1 BY S. GREEN (NOV 1973); THIS IS VERSION 14 (AUG 94) | | | | RUN ON 31 Aug 1994 AT 11:30:47 | | | ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT---- PUBLICATIONS RESULTING FROM THE USE OF THIS PROGRAM SHOULD REFER TO J. M. HUTSON AND S. GREEN, MOLSCAT COMPUTER CODE, VERSION 14 (AUG 94) DISTRIBUTED BY COLLABORATIVE COMPUTATIONAL PROJECT NO. 6 OF THE SCIENCE AND ENGINEERING RESEARCH COUNCIL (UK) /INPUT/ DATA ARE -- RUN LABEL = P-H2 - O-H2 W/ SE POTL OF ZARUR AND RABITZ, PROJECTED VRTP SCRATCH CORE STORAGE ALLOCATION IS 1000000(8-BYTE) WORDS ( 7812.50 KBYTES) 2 INTEGER(S) CAN BE STORED IN EACH WORD. INTEGRATOR REQUESTED BY INPUT VALUE INTFLG = 8 +- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + HIBRIDON: MODIFIED LOG DERIVATIVE - AIRY INTEGRATOR + + ALL PUBLICATIONS RESULTING FROM USE OF THIS INTEGRATOR MUST INCLUDE + + THE FOLLOWING REFERENCE: + + M.H. ALEXANDER AND D.E. MANOLOPOULOS, J. CHEM. PHYS. 86, 2044-2050 (1987) + +- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + INTEGRATION PARAMETERS ARE RMIN = .43 STEPS = 5.0 RMAX = 20.00 IABSDR = 0 AIRY PARAMETERS RMID = 9999.0000 DRAIRY= -1.0000 TOLHI= 1.070000 POWRX = 3.00 RVFAC = 1.30 OVERRIDES INPUT RMID DRAIRY.LT.0 TAKES INITIAL AIRY STEP SIZE FROM MODIFIED LOG-DERIVATIVE VALUE. TOLHI.GE.1 -- AIRY STEP SIZE INCREASED BY FACTOR OF TOLHI AT EACH STEP IRXSET = 1 OPTION. RMAX ADJUSTED AUTOMATICALLY FOR EACH NEW JTOT,MVAL IRMSET = 8 OPTION. RMIN CHOSEN AUTOMATICALLY FOR EACH NEW JTOT ENERGY-INDEPENDENT MATRICES WILL BE SAVED TEMPORARILY ON UNIT 1 REDUCED MASS FOR COLLISION = 1.000000000 A.M.U. CONTROL DATA FOR TOTAL ANGULAR MOMENTUM IS JTOT FROM 10 TO 12 IN STEPS OF 1 0 INPUT ENERGY VALUES ASSUMED TO BE IN UNITS OF 1/CM BY DEFAULT. CONTROL DATA FOR TOTAL ENERGIES. CALCULATIONS WILL BE PERFORMED FOR 2 VALUES ENERGY NO. 1 = 2016.400000000 (1/CM) = .250001828768 E.V. ENERGY NO. 2 = 1613.100000000 (1/CM) = .199998983329 E.V. PRINT LEVEL (PRNTLV) = 3 OTHER PRINT CONTROLS ISIGPR = 1 ITHROW = 0 ======================================================================================================================== /BASIS/ DATA ARE -- 0 INPUT ENERGY VALUES ASSUMED TO BE IN UNITS OF 1/CM BY DEFAULT. COLLISION TYPE IS LINEAR ROTOR - LINEAR ROTOR. TARGET/PROJECTILE ENERGY LEVELS TAKEN FROM &BASIS (JLEVEL) INPUT. NLEVEL = 3 ENERGY LEVELS COMPUTED FROM B(E) = 60.800000 PROJECTILE ENERGY LEVELS COMPUTED FROM B(E) = 60.800000 LEVEL ENERGY(1/CM) J1 J2 J12 SIG INDX 1 121.6000000 0 1 1 1 2 729.6000000 0 3 3 2 3 486.4000000 2 1 1 3 4 486.4000000 2 1 2 3 5 486.4000000 2 1 3 3 ======================================================================================================================== STANDARD MOLSCAT POTENL ROUTINE (AUG 94) CALLED FOR POTENTIAL. /POTL/ DATA ARE -- POTENTIAL IS **NOT** EXPANDED IN ANGULAR FUNCTIONS. A SUITABLE VRTP ROUTINE MUST BE SUPPLIED. FARRAR-LEE MSV H2-H2 POTENTIAL RM= 3.490 EPSIL= 24.17 ANISOTROPIC TERM IS .14/5.0 TIMES ISOTROPIC TERM FOR R LESS THAN 1.0754, MORSE BETA = 6.5000 FOR R GREATER THAN 1.4000, VAN DER WAAL C6, C8 = 1.32601 .29375 (EPSIL/RM**N). QUADRUPOLE-QUADRUPOLE LONG-RANGE W/ Q=.662 BUCKINGHAM. CUBIC SPLINE COEFFICIENTS, TO INCREASING POWERS OF R, ARE AS FOLLOWS -.68294444D+01 .72113010D+01 -.76899426D+00 -.71252210D+00 &POTL INPUT OR VRTP SPECIFIES HOMONUCLEAR SYMMETRY. ICNSYM INPUT OR FROM VRTP SPECIFIES AXIAL SYMMETRY, ICNSYM = 2 6-POINT GAUSSIAN QUADRATURE REQUESTED TO PROJECT COMMON THETA-1 COMPONENT HOMONUCLEAR SYMMETRY: ONLY HALF OF THE THETA-1 POINTS WILL BE USED 6-POINT GAUSSIAN QUADRATURE REQUESTED TO PROJECT LEGENDRE COMPONENTS - MOLECULE 2 HOMONUCLEAR MOLECULE 2: ONLY HALF THE POINTS WILL BE USED 3-POINT QUADRATURE REQUESTED TO PROJECT OUT PHI COMPONENTS ANGULAR DEPENDENCE OF POTENTIAL EXPANDED IN TERMS OF CONTRACTED NORMALISED SPHERICAL HARMONICS, SUM(M1,M2,M) C(L1,M1,L2,M2,L,M) Y(L1,M1) Y(L2,M2) Y(L,M) SEE RABITZ, J. CHEM. PHYS. 57, 1718 (1972) FOR MOLECULE - 1 POTENTIAL SYMMETRIES GENERATED FROM LMAX = 2 AND IHOMO = 2 FOR MOLECULE - 2 POTENTIAL SYMMETRIES GENERATED FROM LMAX = 2 AND IHOMO = 2 NUMBER OF UNIQUE POWERS = 0 POTENL PROCESSING FINISHED. ENERGY IN UNITS OF EPSILON = 24.17000 CM-1 R IN UNITS OF RM = 3.49000 ANGSTROMS MXLAM = 4 NPOTL = 4 IVCHK. IV() INDEXING IS NOT REQUESTED. ======================================================================================================================== 0 STATE-TO-STATE INTEGRAL CROSS-SECTIONS WILL BE COMPUTED BUT NOT STORED ON DISK ======================================================================================================================== INITIALIZATION DONE. TIME WAS .02 CPU SECS. 170 WORDS OF STORAGE USED. 1============================== P-H2 - O-H2 W/ SE POTL OF ZARUR AND RABITZ, PROJECTED VRTP ============================== ANGULAR MOMENTUM JTOT = 10 **************************** INNER CLASSICAL TURNING POINT AT R = .6591 RADIAL INTEGRATION WILL START AT R = .4235 RMID = .86 OBTAINED FROM RVFAC = 1.300 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .4235 TO .8568 IN 25 STEPS. ** AIRY: RSTART = .857 REND = 20.000 DRMIN = .017 DRMAX = 1.205 NSTEP = 65 JTOT= 10. 1 E( 1)= 2016.400, MAX D/O-D= 7.0D-01 9.3D-03 TIME= 1.69 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .4235 TO .8568 IN 25 STEPS. ** AIRY: RSTART = .857 REND = 20.000 DRMIN = .000 DRMAX = .000 NSTEP = 65 JTOT= 10. 1 E( 2)= 1613.100, MAX D/O-D= 1.2D+00 8.0D-03 TIME= .16 INNER CLASSICAL TURNING POINT AT R = .6591 RADIAL INTEGRATION WILL START AT R = .4253 RMID = .86 OBTAINED FROM RVFAC = 1.300 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .4253 TO .8568 IN 25 STEPS. ** AIRY: RSTART = .857 REND = 20.000 DRMIN = .017 DRMAX = 1.205 NSTEP = 65 JTOT= 10. 2 E( 1)= 2016.400, MAX D/O-D= 1.0D+00 1.6D-02 TIME= 1.84 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .4253 TO .8568 IN 25 STEPS. ** AIRY: RSTART = .857 REND = 20.000 DRMIN = .000 DRMAX = .000 NSTEP = 65 JTOT= 10. 2 E( 2)= 1613.100, MAX D/O-D= 1.4D+00 1.4D-02 TIME= .22 ANGULAR MOMENTUM JTOT = 11 **************************** INNER CLASSICAL TURNING POINT AT R = .6621 RADIAL INTEGRATION WILL START AT R = .4246 RMID = .86 OBTAINED FROM RVFAC = 1.300 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .4246 TO .8607 IN 25 STEPS. ** AIRY: RSTART = .861 REND = 20.000 DRMIN = .017 DRMAX = 1.205 NSTEP = 65 JTOT= 11. 1 E( 1)= 2016.400, MAX D/O-D= 8.1D-01 9.5D-03 TIME= 1.72 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .4246 TO .8607 IN 25 STEPS. ** AIRY: RSTART = .861 REND = 20.000 DRMIN = .000 DRMAX = .000 NSTEP = 65 JTOT= 11. 1 E( 2)= 1613.100, MAX D/O-D= 1.1D+00 8.0D-03 TIME= .17 INNER CLASSICAL TURNING POINT AT R = .6617 RADIAL INTEGRATION WILL START AT R = .4263 RMID = .86 OBTAINED FROM RVFAC = 1.300 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .4263 TO .8602 IN 25 STEPS. ** AIRY: RSTART = .860 REND = 20.000 DRMIN = .017 DRMAX = 1.205 NSTEP = 65 JTOT= 11. 2 E( 1)= 2016.400, MAX D/O-D= 1.3D+00 1.7D-02 TIME= 1.84 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .4263 TO .8602 IN 25 STEPS. ** AIRY: RSTART = .860 REND = 20.000 DRMIN = .000 DRMAX = .000 NSTEP = 65 JTOT= 11. 2 E( 2)= 1613.100, MAX D/O-D= 1.7D+00 1.4D-02 TIME= .26 ANGULAR MOMENTUM JTOT = 12 **************************** INNER CLASSICAL TURNING POINT AT R = .6654 RADIAL INTEGRATION WILL START AT R = .4259 RMID = .86 OBTAINED FROM RVFAC = 1.300 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .4259 TO .8650 IN 25 STEPS. ** AIRY: RSTART = .865 REND = 20.000 DRMIN = .017 DRMAX = 1.205 NSTEP = 65 JTOT= 12. 1 E( 1)= 2016.400, MAX D/O-D= 1.1D+00 9.6D-03 TIME= 1.68 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .4259 TO .8650 IN 25 STEPS. ** AIRY: RSTART = .865 REND = 20.000 DRMIN = .000 DRMAX = .000 NSTEP = 65 JTOT= 12. 1 E( 2)= 1613.100, MAX D/O-D= 1.2D+00 7.8D-03 TIME= .18 INNER CLASSICAL TURNING POINT AT R = .6646 RADIAL INTEGRATION WILL START AT R = .4274 RMID = .86 OBTAINED FROM RVFAC = 1.300 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .4274 TO .8640 IN 25 STEPS. ** AIRY: RSTART = .864 REND = 20.000 DRMIN = .017 DRMAX = 1.205 NSTEP = 65 JTOT= 12. 2 E( 1)= 2016.400, MAX D/O-D= 1.2D+00 1.7D-02 TIME= 1.97 AXSCAT. LOG DERIVATIVE MATRIX INTEGRATED FROM .4274 TO .8640 IN 25 STEPS. ** AIRY: RSTART = .864 REND = 20.000 DRMIN = .000 DRMAX = .000 NSTEP = 65 JTOT= 12. 2 E( 2)= 1613.100, MAX D/O-D= 1.6D+00 1.3D-02 TIME= .20 1 P-H2 - O-H2 W/ SE POTL OF ZARUR AND RABITZ, PROJECTED VRTP ENERGY JTOTL JSTEP JTOTU F I SIG(F,I) 2016.400000 10 1 12 1 1 3.608149D+00 2016.400000 10 1 12 2 1 3.071717D-02 2016.400000 10 1 12 3 1 7.861909D-02 2016.400000 10 1 12 1 2 1.938460D-02 2016.400000 10 1 12 2 2 5.883634D+00 2016.400000 10 1 12 3 2 1.670675D-03 2016.400000 10 1 12 1 3 1.947287D-02 2016.400000 10 1 12 2 3 6.557198D-04 2016.400000 10 1 12 3 3 4.684696D+00 1613.100000 10 1 12 1 1 5.045988D+00 1613.100000 10 1 12 2 1 2.118408D-02 1613.100000 10 1 12 3 1 6.438124D-02 1613.100000 10 1 12 1 2 1.532673D-02 1613.100000 10 1 12 2 2 7.700520D+00 1613.100000 10 1 12 3 2 2.717493D-03 1613.100000 10 1 12 1 3 1.704529D-02 1613.100000 10 1 12 2 3 9.944282D-04 1613.100000 10 1 12 3 3 6.646855D+00 ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT---- | | | COUPLED CHANNEL MOLECULAR SCATTERING PROGRAM OF J. M. HUTSON AND S. GREEN, VERSION 14 (AUG 94) | | | | THIS RUN USED 11.96 CPU SECS AND 1816 OF THE ALLOCATED 1000000 WORDS OF STORAGE | | | ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT----