Photodissociation calculation without determination of flux
Photodissociation calculation without determination of flux
1. M. Shapiro, J. Phys. Chem. 90, 3644 (1986).
2. H. Guo and G. C. Schatz, J. Chem. Phys. 93, 393 (1990);
H. Guo, K. Q. Lao, G. C. Schatz, and A. D. Hammerich, ibid. 94, 6562 (1991).
3. M. H. Alexander, C. Rist, and D. E. Manolopoulos, J. Chem. Phys. 97, 4836
(1992); C. Rist and M. H. Alexander, ibid. 98, 6196 (1993).
The calculations are carried out with a code obtained by linking
with the subroutine
hib41/src/pot/pot_ch3i.f, as described by the command
In this example, I have added illustrative comments in brown to the actual output of the run. In addition, the various commands have been linked to the corresponding help files
% hib_ch3i_100
--------------------------------------------------------------------------
HIBRIDON SCATTERING CODE V 4.0 04/15/96 18:03:35 EDT
AUTHORS: M. ALEXANDER, D. MANOLOPOULOS, H.-J. WERNER, B. FOLLMEG
CONTRIBUTORS: D. LEMOINE, P. VOHRALIK, G. COREY, R. JOHNSON, T. ORLIKOWSKI
A. BERNING, A. DEGLI-ESPOSTI, C. RIST, P. DAGDIGIAN, B. POUILLY
G. VAN DER SANDEN, M. YANG, F. DE WEERD
--------------------------------------------------------------------------
Hibridon> inp=Ch3i.inp
show the values of all variables and flags
Hibridon> show
*** Parameters:
JTOT1 = 0 JTOT2 = 0 JTOTD = 1 JLPAR = 1
NERG = 1 NUMAX = 0 NUMIN = 0 NUD = 1
LSCREEN= 48 IPRINT = -1
FSTFAC = 1.500 RINCR = 6.000 RCUT = 30.00 RENDAI = 10.00
RENDLD = 2.000 RSTART = 2.000 SPAC = 1.0000E-02 TOLAI = 1.050
XMU = 13.42
NOUT: 1; JOUT: 0
INDOUT: 1 2 3 4 5 6 7 8 9 10
-1 -2 -3 -4 -5 -6 -7 -8 -9 -10
*** user defined system parameters:
NTERM = 1 NPHOTO = 1 NDIP = 1 VMIN(1)= 0
VMAX(1)= 8 VMIN(2)= 0 VMAX(2)= 8
RSHIFT = 0.0000E+00 EEL(1) = 3.4642E-02 EVIB(1)= 2.8776E-03 EEL(2) = 0.0000E+00
EVIB(2)= 2.8776E-03
LAMMIN: 1
LAMMAX: 7
MPROJ: 0
*** Flags:
AIRYFL= T BASTST= F BATCH = F CHLIST= T CSFLAG= F FLAGHF= F
FLAGSU= F IHOMO = F IPOS = F LOGDFL= F NOPRIN= F NUCROS= F
PHOTOF= T PRAIRY= F PRLOGD= F PRPART= F PRSMAT= F PRT2 = F
PRXSEC= F READPT= F RSFLAG= F T2TEST= F TWOMOL= F WAVEFL= F
WRPART= F WRSMAT= F WRXSEC= F
** Maximum Channels: 100; Anisotropic Terms: 80
** Energies: 23090.000000
** Label: SCHATZ CH3I PHOTODISSOCIATION
** Pot name: SHAPIRO-GUO-SCHATZ 2D CH3I
** Input File: Ch3i.inp
** Output file: Outpt
** Jobname: Job
set the jobname, and set the flag WAVEFL true, so that
the propagators and other necessary information will be stored in the file
Ch3itest.wfu, to be used subsequently in the determination
of the flux
Hibridon> job=ch3itest
Hibridon> wavefl=t
initiate calculation
Hibridon> run
N EL V IND EINT(CM-1)
1 1 0 1 7918.819
2 1 1 2 8550.379
3 1 2 3 9181.939
4 1 3 4 9813.499
5 1 4 5 10445.060
6 1 5 6 11076.620
7 1 6 7 11708.180
8 1 7 8 12339.740
9 1 8 9 12971.300
10 2 0 -1 315.780
11 2 1 -2 947.340
12 2 2 -3 1578.900
13 2 3 -4 2210.460
14 2 4 -5 2842.020
15 2 5 -6 3473.581
16 2 6 -7 4105.141
17 2 7 -8 4736.701
18 2 8 -9 5368.261
Open channels:
N EL V IND EINT(CM-1)
1 1 0 1 7918.819
2 1 1 2 8550.379
3 1 2 3 9181.939
4 1 3 4 9813.499
5 1 4 5 10445.060
6 1 5 6 11076.620
7 1 6 7 11708.180
8 1 7 8 12339.740
9 1 8 9 12971.300
10 2 0 -1 315.780
11 2 1 -2 947.340
12 2 2 -3 1578.900
13 2 3 -4 2210.460
14 2 4 -5 2842.020
15 2 5 -6 3473.581
16 2 6 -7 4105.141
17 2 7 -8 4736.701
18 2 8 -9 5368.261
** TOTAL NUMBER OF NONZERO V2 MATRIX ELEMENTS IS 207
*** LODG: PHOTOF=TRUE AND NSTEPS= 0 SHOULD BE .GT. 0; ABORT ***
GAMMA2 INITIALIZED AT BEGINNING OF AIRPRP
** AIRY: RSTART = 2.000 REND = 10.000 RINCR = 6.000 DRMIN = .015 DRMAX = .199 NSTEP = 321
** CPU TIMES: BASIS= 00:00:00.08 POT= 00:00:00.12 LOGD= 00:00:00.00 AIRY= 00:00:02.46
PSI0= 00:00:00.00 SMAT= 00:00:00.00
** J = 0 JLPAR = 1 COMPLETED
CPU-TIMES: BASIS: 00:00:00.08 POT: 00:00:00.12 LOGD: 00:00:00.00 AIRY: 00:00:02.46
PSI0: 00:00:00.00 SMAT: 00:00:00.00 SOUT: 00:00:00.00 CUMULATIVE: 00:00:02.68
ELAPSED: 00:00:04.47 CURRENT DATE: 15-Apr-96 21:24:12
TURNING POINTS (MIN/MAX) = 4.10 4.70
===============================================================================
**** END OF CALCULATION ****
MAXIMUM NUMBER OF CHANNELS USED WAS: 18
TIMING: ELAPSED 00:00:04.47 / CPU 00:00:02.68
CURRENT DATE: 15-Apr-96 21:24:12
===============================================================================
determine the photofragment wavefunction
Hibridon> psi
** WAVEFUNCTION DETERMINATION ***
FROM CALCULATION ON: 15-Apr-96 21:24:10
INITIAL JOB LABEL: SCHATZ CH3I PHOTODISSOCIATION
INITIAL POT NAME: SHAPIRO-GUO-SCHATZ 2D CH3I
PHOTODISSOCIATION BOUNDARY CONDITIONS
DIABATIC (ASYMPTOTIC) BASIS
INFORMATION FROM FILE: Ch3itest.wfu
ENERGY = 23090.000 cm(-1); MASS = 13.4200
CC CALCULATION: JTOT = 0; JLPAR = 1
WF DEFINED FROM R = 2.000 TO R = 10.000 AT 321 POINTS
CHANNEL PARAMETERS: N J L IN ENERGY(CM-1) SQRT(K)
PROBED: 1 0 0 1 7918.819 58.1545
PROBED: 2 0 0 2 8550.379 56.9312
PROBED: 3 0 0 3 9181.939 55.6810
PROBED: 4 0 0 4 9813.499 54.4021
PROBED: 5 0 0 5 10445.060 53.0924
PROBED: 6 0 0 6 11076.620 51.7496
PROBED: 7 0 0 7 11708.180 50.3709
PROBED: 8 0 0 8 12339.740 48.9535
PROBED: 9 0 0 9 12971.300 47.4937
PROBED: 10 0 0 -1 315.780 71.2518
PROBED: 11 0 0 -2 947.340 70.2569
PROBED: 12 0 0 -3 1578.900 69.2477
PROBED: 13 0 0 -4 2210.460 68.2236
PROBED: 14 0 0 -5 2842.020 67.1838
PROBED: 15 0 0 -6 3473.581 66.1278
PROBED: 16 0 0 -7 4105.141 65.0546
PROBED: 17 0 0 -8 4736.701 63.9633
PROBED: 18 0 0 -9 5368.261 62.8532
FROM CALCULATION ON: 15-Apr-96 21:24:10
INITIAL JOB LABEL: SCHATZ CH3I PHOTODISSOCIATION
INITIAL POT NAME: SHAPIRO-GUO-SCHATZ 2D CH3I
** WAVEFUNCTION CALCULATION FINISHED:
ELAPSED TIME: 00:00:04.71 CPU TIME: 00:00:01.02
the photofragment wavefunction is stored in the file {jobname}.psi
(here Ch3itest.psi). You can view this file: hib41/tests/Ch3itest.psiNow calculate the photofragement fluxes. To restrict the size of the output we change the size of the parameter array INDOUT. Fluxes are printed out only for final states for which the rotational quantum number and the additional index both appear in the parameter arrays JOUT and INDOUT
Hibridon> indout,9,1,2,3,4,5,6,7,8,9now determine the flux in the diabatic (asymptotic) basis For a discussion of the adiabatic and diabatic basis, see M. H. Alexander, C. Rist, and D. E. Manolopoulos, J. Chem. Phys. 97, 4836 (1992); C. Rist and M. H. Alexander, ibid. 98, 6196 (1993).
Hibridon> flux,,1
** DETERMINATION OF OUTGOING FLUX ***
FROM CALCULATION ON: 15-Apr-96 21:24:10
INITIAL JOB LABEL: SCHATZ CH3I PHOTODISSOCIATION
INITIAL POT NAME: SHAPIRO-GUO-SCHATZ 2D CH3I
PHOTODISSOCIATION BOUNDARY CONDITIONS
DIABATIC (ASYMPTOTIC) BASIS
INFORMATION FROM FILE: Ch3itest.wfu
ENERGY = 23090.000 cm(-1); MASS = 13.4200
CC CALCULATION: JTOT = 0; JLPAR = 1
FLUXES DETERMINED FROM R = 2.000 TO R = 10.000
CLOSED CHANNEL THRESHOLD = -1.000E+09
FACTOR FOR CLOSED CHANNEL DAMP = .00
CHANNEL PARAMETERS: N J L IN ENERGY(CM-1) SQRT(K)
PROBED: 1 0 0 1 7918.819 58.1545
PROBED: 2 0 0 2 8550.379 56.9312
PROBED: 3 0 0 3 9181.939 55.6810
PROBED: 4 0 0 4 9813.499 54.4021
PROBED: 5 0 0 5 10445.060 53.0924
PROBED: 6 0 0 6 11076.620 51.7496
PROBED: 7 0 0 7 11708.180 50.3709
PROBED: 8 0 0 8 12339.740 48.9535
PROBED: 9 0 0 9 12971.300 47.4937
TOTAL: LAST COLUMN
** FLUX CALCULATION FINISHED:
ELAPSED TIME: 00:00:02.35 CPU TIME: 00:00:00.49
now determine the flux in the adiabatic basis
Hibridon> flux,,-1
** DETERMINATION OF OUTGOING FLUX ***
FROM CALCULATION ON: 15-Apr-96 21:24:10
INITIAL JOB LABEL: SCHATZ CH3I PHOTODISSOCIATION
INITIAL POT NAME: SHAPIRO-GUO-SCHATZ 2D CH3I
PHOTODISSOCIATION BOUNDARY CONDITIONS
ADIABATIC BASIS
INFORMATION FROM FILE: Ch3itest.wfu
ENERGY = 23090.000 cm(-1); MASS = 13.4200
CC CALCULATION: JTOT = 0; JLPAR = 1
FLUXES DETERMINED FROM R = 2.000 TO R = 10.000
CLOSED CHANNEL THRESHOLD = -1.000E+09
FACTOR FOR CLOSED CHANNEL DAMP = .00
CHANNEL PARAMETERS: N J L IN ENERGY(CM-1) SQRT(K)
PROBED: 10 0 0 1 7918.819 58.1545
PROBED: 11 0 0 2 8550.379 56.9312
PROBED: 12 0 0 3 9181.939 55.6810
PROBED: 13 0 0 4 9813.499 54.4021
PROBED: 14 0 0 5 10445.060 53.0924
PROBED: 15 0 0 6 11076.620 51.7496
PROBED: 16 0 0 7 11708.180 50.3709
PROBED: 17 0 0 8 12339.740 48.9535
PROBED: 18 0 0 9 12971.300 47.4937
TOTAL: LAST COLUMN
** FLUX CALCULATION FINISHED:
ELAPSED TIME: 00:00:02.35 CPU TIME: 00:00:00.50
The fluxes are stored in the file {jobname}.flx
(here Ch3itest.flx). You can view this file: hib41/tests/Ch3itest.flxThe asymptotic value of the photodissociation flux, which will be identical in either the diabatic or adiabatic basis, is identical to the value which would be calculated directly, without determination of the wavefunction. This can be checked by setting the flag WAVEFL false and rerunning the calculation.
Hibridon> wavefl=f
Hibridon> run
All channels:
N EL V IND EINT(CM-1)
1 1 0 1 7918.819
2 1 1 2 8550.379
3 1 2 3 9181.939
4 1 3 4 9813.499
5 1 4 5 10445.060
6 1 5 6 11076.620
7 1 6 7 11708.180
8 1 7 8 12339.740
9 1 8 9 12971.300
10 2 0 -1 315.780
11 2 1 -2 947.340
12 2 2 -3 1578.900
13 2 3 -4 2210.460
14 2 4 -5 2842.020
15 2 5 -6 3473.581
16 2 6 -7 4105.141
17 2 7 -8 4736.701
18 2 8 -9 5368.261
Open channels:
N EL V IND EINT(CM-1)
1 1 0 1 7918.819
2 1 1 2 8550.379
3 1 2 3 9181.939
4 1 3 4 9813.499
5 1 4 5 10445.060
6 1 5 6 11076.620
7 1 6 7 11708.180
8 1 7 8 12339.740
9 1 8 9 12971.300
10 2 0 -1 315.780
11 2 1 -2 947.340
12 2 2 -3 1578.900
13 2 3 -4 2210.460
14 2 4 -5 2842.020
15 2 5 -6 3473.581
16 2 6 -7 4105.141
17 2 7 -8 4736.701
18 2 8 -9 5368.261
** TOTAL NUMBER OF NONZERO V2 MATRIX ELEMENTS IS 207
*** WARNING: IN LODG PHOTOF=TRUE AND NSTEPS= 0 SHOULD BE .GT. 0 ***
GAMMA2 INITIALIZED AT BEGINNING OF AIRPRP
** AIRY: RSTART = 2.000 REND = 10.000 RINCR = 6.000 DRMIN = .015 DRMAX = .199 NSTEP = 321
** CPU TIMES: BASIS= 00:00:00.08 POT= 00:00:00.10 LOGD= 00:00:00.00 AIRY= 00:00:02.25
PSI0= 00:00:00.00 SMAT= 00:00:00.01
** J = 0 JLPAR = 1 COMPLETED
CPU-TIMES: BASIS: 00:00:00.08 POT: 00:00:00.10 LOGD: 00:00:00.00 AIRY: 00:00:02.25
PSI0: 00:00:00.00 SMAT: 00:00:00.01 SOUT: 00:00:00.00 CUMULATIVE: 00:00:02.45
ELAPSED: 00:00:02.46 CURRENT DATE: 15-Apr-96 22:12:09
TURNING POINTS (MIN/MAX) = 4.10 4.70
===============================================================================
**** END OF CALCULATION ****
MAXIMUM NUMBER OF CHANNELS USED WAS: 18
TIMING: ELAPSED 00:00:02.46 / CPU 00:00:02.45
CURRENT DATE: 15-Apr-96 22:12:09
===============================================================================
Hibridon> quit
Hibridon> quit
the photofragment flux is contained at the end of the main output
file, as illustrated here:
% tail -34 Outpt
** PHOTOFRAGMENT FLUXES (AU) (COLUMNS ARE FINAL STATES
1 2 3 4 5 6
1 4.4426E+01 3.1734E+01 1.2328E+01 2.0168E+00 1.3156E-01 2.3669E-02
7 8 9 10 11 12
1 1.7624E-02 3.9182E-03 1.9832E-04 1.2711E+00 1.4434E+00 7.5728E-01
13 14 15 16 17 18
1 2.6314E+00 4.6622E+00 3.2062E+00 1.2580E+00 4.2801E-01 1.0875E-01
** NORMALIZED PHOTOFRAGMENT FLUXES (COLUMNS ARE FINAL STATES
1 2 3 4 5 6
1 4.1735E-01 2.9811E-01 1.1581E-01 1.8947E-02 1.2359E-03 2.2235E-04
7 8 9 10 11 12
1 1.6556E-04 3.6809E-05 1.8630E-06 1.1941E-02 1.3560E-02 7.1141E-03
13 14 15 16 17 18
1 2.4720E-02 4.3798E-02 3.0120E-02 1.1818E-02 4.0209E-03 1.0216E-03
** TIMING (CPU/ELAPSED)
BAS= 00:00:00.08 POT= 00:00:00.10 LOGD= 00:00:00.00 SMAT= 00:00:00.01
AIRY= 00:00:02.25 PSI0= 00:00:00.00
** TURNING POINTS: MIN= 4.097 MAX= 4.703 BOHR
** INTEGRATION WILL START 2.097 BOHR INSIDE INNER TURNING POINT
**** END OF CALCULATION ****
MAXIMUM NUMBER OF CHANNELS USED WAS: 18
TIMING: ELAPSED 00:00:02.46 / CPU 00:00:02.45
CURRENT DATE: 15-Apr-96 22:12:09
===============================================================================
Return to:
1. M. D. Pattengill, R. A. LaBudde, and R. B. Bernstein, J. Chem. Phys. 55,
5517 (1971)
2. M. H. Alexander, J. Chem. Phys. 95, 8931 (1991)
The calculations are carried out with a code obtained by linking with the subroutine hib41/src/pot/pot_arn2.f, as described by the command
In this example, I have added illustrative comments in brown to the actual output of the run. In addition, the various commands have been linked to the corresponding help files
Initiate execution of your code
% hib_arn2_251
--------------------------------------------------------------------------
HIBRIDON SCATTERING CODE V 4.0 04/19/96 14:10:47 EDT
AUTHORS: M. ALEXANDER, D. MANOLOPOULOS, H.-J. WERNER, B. FOLLMEG
CONTRIBUTORS: D. LEMOINE, P. VOHRALIK, G. COREY, R. JOHNSON, T. ORLIKOWSKI
A. BERNING, A. DEGLI-ESPOSTI, C. RIST, P. DAGDIGIAN, B. POUILLY
G. VAN DER SANDEN, M. YANG, F. DE WEERD
--------------------------------------------------------------------------
Hibridon> inp=arn2.fluxinp
Hibridon> show
*** Parameters:
JTOT1 = 0 JTOT2 = 0 JTOTD = 4 JLPAR = 1
NERG = 1 NUMAX = 0 NUMIN = 0 NUD = 1
LSCREEN= 48 IPRINT = 0
FSTFAC = 1.000 RINCR = 3.000 RCUT = 30.00 RENDAI = 25.00
RENDLD = 6.000 RSTART = 5.600 SPAC = 8.0000E-02 TOLAI = 1.030
XMU = 16.47
NOUT: 5; JOUT: 0 2 4 6 8
INDOUT: 0
*** 1-SIGMA system parameters:
NTERM = 1 VMIN = 0 VMAX = 0 JMIN = 0
JMAX = 8
BROT = 2.010 DROT = 0.0000E+00 HROT = 0.0000E+00 EVIB = 0.0000E+00
LAMMIN: 2
LAMMAX: 2
MPROJ: 0
*** Flags:
AIRYFL= T BASTST= F BATCH = F CHLIST= T CSFLAG= F FLAGHF= F
FLAGSU= F IHOMO = T IPOS = F LOGDFL= T NOPRIN= F NUCROS= F
PHOTOF= F PRAIRY= F PRLOGD= F PRPART= F PRSMAT= F PRT2 = F
PRXSEC= F READPT= F RSFLAG= F T2TEST= F TWOMOL= F WAVEFL= T
WRPART= F WRSMAT= F WRXSEC= F
** Maximum Channels: 151; Anisotropic Terms: 80
** Energies: 135.000000
** Label: N2-Ar CC PATTENGILL POTENTIAL
** Pot name: PATTENGILL-LABUDDE-BERNSTEIN AR-N2
** Input File: Arn2.fluxinp
** Output file: Outpt
** Jobname: Job
fluxes and adiabatic energies are determined only over the
range of R for which the AIRY propagator is used. Accordingly, disable
the LOGD propagator and set RENDLD = RSTART
so that the AIRY propagator is used over the entire rangeHibridon> rstart=5.6;rendld=5.6;logdfl=frun the calculation to create the required file Job.wfu, which contains the necessary information to generate the fluxes
Hibridon> run
** CC SINGLET SIGMA DIATOMIC ** RMU= 16.4700 E= 135.00 JTOT= 0 J
LPAR= 1
State B(v) D(v) H(v) E(v)
0 2.0100 .00000E+00 .00000E+00 .00000000
N V J L EINT(CM-1)
1 0 0 0 .000
2 0 2 2 12.060
3 0 4 4 40.200
4 0 6 6 84.420
5 0 8 8 144.720
OPEN LEVELS:
N V J EINT(CM-1)
1 0 0 .000
2 0 2 12.060
3 0 4 40.200
4 0 6 84.420
** TOTAL NUMBER OF NONZERO V2 MATRIX ELEMENTS IS 8
** AIRY: RSTART = 5.600 REND = 25.000 RINCR = 3.000 DRMIN = .080 DR
MAX = .633 NSTEP = 72
** CPU TIMES: BASIS= 00:00:00.01 POT= 00:00:00.00 LOGD= 00:00:00.00 AIRY=
00:00:00.08
PSI0= 00:00:00.00 SMAT= 00:00:00.00
** J = 0 JLPAR = 1 COMPLETED
CPU-TIMES: BASIS: 00:00:00.01 POT: 00:00:00.00 LOGD: 00:00:00.00 AIRY:
00:00:00.08
PSI0: 00:00:00.00 SMAT: 00:00:00.00 SOUT: 00:00:00.00 CUMULA
TIVE: 00:00:00.10
ELAPSED: 00:00:00.31 CURRENT DATE: 19-Apr-96 14:11:32
TURNING POINTS (MIN/MAX) = 6.33 6.60
===============================================================================
**** END OF CALCULATION ****
MAXIMUM NUMBER OF CHANNELS USED WAS: 5
TIMING: ELAPSED 00:00:00.31 / CPU 00:00:00.10
CURRENT DATE: 19-Apr-96 14:11:32
===============================================================================
determine the adiabatic energies. An alternative
command would be EADIAB
Hibridon> flux,,2
** ADIABATIC ENERGIES ***
FROM CALCULATION ON: 19-Apr-96 14:11:32
INITIAL JOB LABEL: N2-Ar CC PATTENGILL POTENTIAL
INITIAL POT NAME: PATTENGILL-LABUDDE-BERNSTEIN AR-N2
SCATTERING BOUNDARY CONDITIONS
ADIABATIC BASIS
INFORMATION FROM FILE: Job.wfu
ENERGY = 135.000 cm(-1); MASS = 16.4700
CC CALCULATION: JTOT = 0; JLPAR = 1
ADIABATIC ENERGIES DETERMINED FROM R = 5.600 TO R = 25.000
CHANNEL PARAMETERS: N J L IN ENERGY(CM-1) SQRT(K)
PROBED: 1 0 0 0 .000 6.0773
** FLUX CALCULATION FINISHED:
ELAPSED TIME: 00:00:00.33 CPU TIME: 00:00:00.02
the adiabatic energies are now stored in the file Job.flx.now determine the fluxes in the diabatic basis
Hibridon> flux,,1
** DETERMINATION OF INCOMING AND OUTGOING FLUX ***
FROM CALCULATION ON: 19-Apr-96 14:11:32
INITIAL JOB LABEL: N2-Ar CC PATTENGILL POTENTIAL
INITIAL POT NAME: PATTENGILL-LABUDDE-BERNSTEIN AR-N2
SCATTERING BOUNDARY CONDITIONS
DIABATIC (ASYMPTOTIC) BASIS
INFORMATION FROM FILE: Job.wfu
ENERGY = 135.000 cm(-1); MASS = 16.4700
CC CALCULATION: JTOT = 0; JLPAR = 1
FLUXES DETERMINED FROM R = 5.600 TO R = 25.000
CLOSED CHANNEL THRESHOLD = 0.000E+00
FACTOR FOR CLOSED CHANNEL DAMP = 1.00
CHANNEL PARAMETERS: N J L IN ENERGY(CM-1) SQRT(K)
INITIAL: 1 0 0 0 .000
PROBED: 1 0 0 0 .000 6.0773
PROBED: 2 2 2 0 12.060 5.7995
PROBED: 3 4 4 0 40.200 5.0927
PROBED: 4 6 6 0 84.420 3.7199
PROBED: 5 8 8 0 144.720 -1.6307
TOTAL: LAST COLUMN
** FLUX CALCULATION FINISHED:
ELAPSED TIME: 00:00:00.80 CPU TIME: 00:00:00.09
now determine the fluxes in the adiabatic basis
Hibridon> flux,,-1
** DETERMINATION OF INCOMING AND OUTGOING FLUX ***
FROM CALCULATION ON: 19-Apr-96 14:11:32
INITIAL JOB LABEL: N2-Ar CC PATTENGILL POTENTIAL
INITIAL POT NAME: PATTENGILL-LABUDDE-BERNSTEIN AR-N2
SCATTERING BOUNDARY CONDITIONS
ADIABATIC BASIS
INFORMATION FROM FILE: Job.wfu
ENERGY = 135.000 cm(-1); MASS = 16.4700
CC CALCULATION: JTOT = 0; JLPAR = 1
FLUXES DETERMINED FROM R = 5.600 TO R = 25.000
CLOSED CHANNEL THRESHOLD = 0.000E+00
FACTOR FOR CLOSED CHANNEL DAMP = 1.00
CHANNEL PARAMETERS: N J L IN ENERGY(CM-1) SQRT(K)
INITIAL: 1 0 0 0 .000
PROBED: 1 0 0 0 .000 6.0773
PROBED: 2 2 2 0 12.060 5.7995
PROBED: 3 4 4 0 40.200 5.0927
PROBED: 4 6 6 0 84.420 3.7199
PROBED: 5 8 8 0 144.720 -1.6307
TOTAL: LAST COLUMN
** FLUX CALCULATION FINISHED:
ELAPSED TIME: 00:00:00.80 CPU TIME: 00:00:00.06
Hibridon> quit
the fluxes have now been appended to the file Job.flx. Rather than display a table of the fluxes, go
for several representative plots.