----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 12 (DEC 93) | | | | RUN ON 11 Jul 1994 AT 22:55:30 | | | ----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 12 (1993) DISTRIBUTED BY COLLABORATIVE COMPUTATIONAL PROJECT NO. 6 OF THE SCIENCE AND ENGINEERING RESEARCH COUNCIL (UK) 0 /INPUT/ DATA ARE -- 0 RUN LABEL = HE-LIF POTENTIAL OF WOLKEN, JCP 58, 3047 (1973). BASIS SET 16 0 SCRATCH CORE STORAGE ALLOCATION IS 250000(8-BYTE) WORDS ( 1953.12 KBYTES) 2 INTEGER(S) CAN BE STORED IN EACH WORD. 0 INTEGRATOR REQUESTED BY INPUT VALUE INTFLG = 2 0 COUPLED EQUATIONS SOLVED BY METHOD OF DEVOGELAERE. 0 INTEGRATION PARAMETERS ARE RMIN = -2.00 RMAX = 6.00 STEST = 0.10D-02 STEPS = 10.0 (PER WAVELENGTH) STABIL = 5.0 (STEPS PER STABILIZATION) 0 IRXSET = 1 OPTION. RMAX ADJUSTED AUTOMATICALLY FOR EACH NEW JTOT,MVAL 0 IRMSET = 9 OPTION. RMIN CHOSEN AUTOMATICALLY FOR EACH NEW JTOT 0***** WARNING - NO SCRATCH FILE SPECIFIED BY ISCRU PARAMETER - FULL CALCULATION WILL BE DONE AT EACH ENERGY 0 REDUCED MASS FOR COLLISION = 4.002600000 A.M.U. 0 CONTROL DATA FOR TOTAL ANGULAR MOMENTUM IS JTOT FROM 0 TO 0 IN STEPS OF 1 0 INPUT ENERGY VALUES CONVERTED FROM EV TO INTERNAL WORKING UNITS OF 1/CM DUE TO INTEGER INPUT = 5 0 INPUT ENERGY LIST IS 0.200000D-01 0.220000D-01 0 CONTROL DATA FOR TOTAL ENERGIES. CALCULATIONS WILL BE PERFORMED FOR 2 VALUES ENERGY NO. 1 = 161.310820000 (1/CM) = 0.020000000000 E.V. ENERGY NO. 2 = 177.441902000 (1/CM) = 0.022000000000 E.V. 0 PRINT LEVEL (PRNTLV) = 11 OTHER PRINT CONTROLS ISIGPR = 0 ITHROW = 0 0======================================================================================================================== 0 /BASIS/ DATA ARE -- 0 INPUT ENERGY VALUES ASSUMED TO BE IN UNITS OF 1/CM BY DEFAULT. 0 COLLISION TYPE IS ATOM - CORRUGATED SURFACE LATTICE LENGTHS ARE 2.840000 AND 2.840000 A RECIPROCAL LATTICE ANGLE IS 90.000 DEGREES, COSINE = 0.000000 BASIS FUNCTIONS GENERATED WITH EMIN = 0.000 EMAX = 190.000 G1MAX = 3 G2MAX = 3 0 LEVEL ENERGY(1/CM) J1 J2 SIG INDX 1 0.0000000 0 0 1 2 20.6147173 0 -1 2 3 20.6147173 -1 0 3 4 20.6147173 0 1 4 5 20.6147173 1 0 5 6 41.2294346 -1 -1 6 7 41.2294346 1 -1 7 8 41.2294346 -1 1 8 9 41.2294346 1 1 9 10 82.4588691 0 -2 10 11 82.4588691 -2 0 11 12 82.4588691 0 2 12 13 82.4588691 2 0 13 14 103.0735864 1 -2 14 15 103.0735864 -2 1 15 16 103.0735864 -1 -2 16 17 103.0735864 -1 2 17 18 103.0735864 1 2 18 19 103.0735864 2 -1 19 20 103.0735864 -2 -1 20 21 103.0735864 2 1 21 22 164.9177382 -2 2 22 23 164.9177382 -2 -2 23 24 164.9177382 2 -2 24 25 164.9177382 2 2 25 26 185.5324555 -3 0 26 27 185.5324555 0 3 27 28 185.5324555 0 -3 28 29 185.5324555 3 0 29 0======================================================================================================================== 0 STANDARD MOLSCAT POTENL ROUTINE CALLED FOR POTENTIAL. 0 /POTL/ DATA ARE -- 0 ANGULAR DEPENDENCE OF POTENTIAL EXPANDED IN TERMS OF SURFACE FOURIER COMPONENTS NPOTL = 2 FROM SURBAS 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 1 WHICH HAS L1 = 0 L2 = 0 0.76300000D+01 * EXP( -2.2000 * R ) -0.15260000D+02 * EXP( -1.1000 * R ) 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 2 WHICH HAS L1 = 1 L2 = 0 -0.76300000D+00 * EXP( -2.2000 * R ) 0 NUMBER OF UNIQUE POWERS = 0 0 ENERGY IN UNITS OF EPSILON = 8.06548 CM-1 R IN UNITS OF RM = 1.00000 ANGSTROMS 0 MXLAM = 2 NPOTL = 2 0======================================================================================================================== 0 NOTE THAT MAXIMUM LEVEL FOR WHICH CROSS SECTIONS ARE ACCUMULATED MAY BE LIMITED BY MXSIG = 1 0 STATE-TO-STATE INTEGRAL CROSS-SECTIONS WILL BE COMPUTED BUT NOT STORED ON DISK 0======================================================================================================================== 0 INITIALIZATION DONE. TIME WAS 0.18 CPU SECS. 93 WORDS OF STORAGE USED. 1 0============================ HE-LIF POTENTIAL OF WOLKEN, JCP 58, 3047 (1973). BASIS SET 16 ============================= 0 TOTAL ANGULAR MOMENTUM, JTOT = 0 SYMMETRY BLOCK = 1 18 CHANNEL BASIS FOR THETA = 30.000 PHI = 0.000 DEGREES CORRESPONDING TO K = ( 3.094387 0.000000 ) A-1 SYMMETRIZED BASIS USED FOR THESE ANGLES NOTE THAT CALCULATED INTENSITIES FOR OUT-OF-PLANE BEAMS ARE IMPLICITLY SUMMED OVER EQUIVALENT PAIRS BASIS FUNCTIONS LIMITED BY EMAXK = 1000.000 0 CHANNEL NO. TARGET LEVEL ORBITAL L TARGET ENERGY(1/CM) 1 1 0 40.3277050 2 3 0 3.2763408 3 4 0 60.9424223 4 5 0 118.6085037 5 8 0 23.8910581 6 9 0 139.2232210 7 11 0 7.4544112 8 12 0 122.7865741 9 13 0 238.1187370 10 15 0 28.0691285 11 17 0 85.7352100 12 18 0 201.0673728 13 21 0 258.7334543 14 22 0 89.9132804 15 25 0 320.5776061 16 26 0 52.8619162 17 27 0 225.8601605 18 29 0 398.8584048 0---------------------------- HE-LIF POTENTIAL OF WOLKEN, JCP 58, 3047 (1973). BASIS SET 16 ----------------------------- 0 JTOT = 0 SYMMETRY BLOCK = 1 ENERGY( 1) = 161.310820000 (1/CM) 0 INNER CLASSICAL TURNING POINT AT R = -0.9644 RMSET MAKES SUCCESSIVE ESTIMATES OF RMIN: -2.8071 -2.0009 -2.2472 -2.1861 0 INTEGRATION STARTED AT RMIN = -0.2186D+01. STEP SIZE = 0.5129D-01 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 161 STEPS. R = 0.6020D+01 S-MATRIX NOT CONVERGED AFTER 1 TRIES. R = 0.6533D+01. LARGEST CHANGE = 0.3832D-02 S-MATRIX NOT CONVERGED AFTER 2 TRIES. R = 0.7045D+01. LARGEST CHANGE = 0.2239D-02 S-MATRIX NOT CONVERGED AFTER 3 TRIES. R = 0.7558D+01. LARGEST CHANGE = 0.1081D-02 S-MATRIX CONVERGED AFTER 4 TRIES IN ASYMPTOTIC REGION. R = 0.8071D+01. TEST = 0.7557E-03 0 CHANNEL NO. TARGET LEVEL ORBITAL L WVEC(1/ANG.) 1 3 0 0.61256018E+01 2 11 0 0.60440860E+01 3 8 0 0.57121214E+01 4 15 0 0.56246164E+01 5 1 0 0.53596350E+01 6 26 0 0.50744084E+01 7 4 0 0.48817028E+01 8 17 0 0.42360753E+01 9 22 0 0.41173185E+01 10 5 0 0.31841869E+01 11 12 0 0.30244047E+01 12 9 0 0.22900612E+01 0 ROW COL S**2 PHASE/2PI RE (S) IM (S) -1 0 0.136433E-01 0.414116E+00 -0.100207E+00 0.600160E-01 -2 0 0.662911E-01 0.468444E+00 -0.252426E+00 0.507160E-01 -1 1 0.144160E+00 0.790144E-01 0.333846E+00 0.180850E+00 -2 1 0.246611E+00 0.349716E+00 -0.291177E+00 0.402276E+00 0 0 0.223574E-01 0.157643E+00 0.819799E-01 0.125047E+00 -3 0 0.467201E-02 0.403544E+00 -0.561789E-01 0.389351E-01 0 1 0.432448E-01 -0.314430E+00 -0.819043E-01 -0.191145E+00 -1 2 0.999556E-01 0.132631E+00 0.212585E+00 0.234015E+00 -2 2 0.824718E-01 0.359516E+00 -0.182382E+00 0.221831E+00 1 0 0.285061E-01 -0.210653E+00 0.413164E-01 -0.163704E+00 0 2 0.473791E-01 -0.158526E+00 0.118329E+00 -0.182694E+00 1 1 0.200708E+00 -0.191940E+00 0.159831E+00 -0.418524E+00 0 FINISHED JTOT = 0 M = 1 ENERGY( 1) = 161.310820000 STEP TIME = 5.15 SECS 0---------------------------- HE-LIF POTENTIAL OF WOLKEN, JCP 58, 3047 (1973). BASIS SET 16 ----------------------------- 0 JTOT = 0 SYMMETRY BLOCK = 1 ENERGY( 2) = 177.441902000 (1/CM) 0 NOTE: K VECTORS PARALLEL TO SURFACE WERE CALCULATED FOR ENERGY(1) SUBSEQUENT ENERGY( 2) = 177.4419 CORRESPONDS TO THETA = 28.4721 DEGREES 0 INTEGRATION STARTED AT RMIN = -0.2186D+01. STEP SIZE = 0.4885D-01 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 169 STEPS. R = 0.6021D+01 S-MATRIX NOT CONVERGED AFTER 1 TRIES. R = 0.6510D+01. LARGEST CHANGE = 0.2540D-02 S-MATRIX NOT CONVERGED AFTER 2 TRIES. R = 0.6998D+01. LARGEST CHANGE = 0.1610D-02 S-MATRIX CONVERGED AFTER 3 TRIES IN ASYMPTOTIC REGION. R = 0.7487D+01. TEST = 0.8878E-03 0 CHANNEL NO. TARGET LEVEL ORBITAL L WVEC(1/ANG.) 1 3 0 0.64306368E+01 2 11 0 0.63530360E+01 3 8 0 0.60380811E+01 4 15 0 0.59553674E+01 5 1 0 0.57057672E+01 6 26 0 0.54387234E+01 7 4 0 0.52593834E+01 8 17 0 0.46663075E+01 9 22 0 0.45587721E+01 10 5 0 0.37375310E+01 11 12 0 0.36023764E+01 12 9 0 0.30123864E+01 0 ROW COL S**2 PHASE/2PI RE (S) IM (S) -1 0 0.165426E-01 -0.499466E+00 -0.128617E+00 -0.431713E-03 -2 0 0.729512E-01 -0.429630E+00 -0.244121E+00 -0.115569E+00 -1 1 0.118541E+00 0.164634E+00 0.175943E+00 0.295947E+00 -2 1 0.242000E+00 0.440095E+00 -0.457497E+00 0.180822E+00 0 0 0.178972E-01 0.231106E+00 0.158443E-01 0.132839E+00 -3 0 0.441787E-02 0.497086E+00 -0.664559E-01 0.121683E-02 0 1 0.228154E-01 -0.261241E+00 -0.106599E-01 -0.150671E+00 -1 2 0.107674E+00 0.229378E+00 0.423977E-01 0.325387E+00 -2 2 0.894834E-01 0.444281E+00 -0.280992E+00 0.102600E+00 1 0 0.118928E-01 -0.145188E+00 0.667382E-01 -0.862486E-01 0 2 0.575632E-01 -0.589525E-01 0.223652E+00 -0.868516E-01 1 1 0.238221E+00 -0.143688E+00 0.302316E+00 -0.383179E+00 0 FINISHED JTOT = 0 M = 1 ENERGY( 2) = 177.441902000 STEP TIME = 5.11 SECS 0============================ HE-LIF POTENTIAL OF WOLKEN, JCP 58, 3047 (1973). BASIS SET 16 ============================= 0 TOTAL ANGULAR MOMENTUM, JTOT = 0 SYMMETRY BLOCK = 2 29 CHANNEL BASIS FOR THETA = 30.000 PHI = 0.001 DEGREES CORRESPONDING TO K = ( 3.094387 0.000054 ) A-1 BASIS FUNCTIONS LIMITED BY EMAXK = 1000.000 0 CHANNEL NO. TARGET LEVEL ORBITAL L TARGET ENERGY(1/CM) 1 1 0 40.3277050 2 2 0 60.9414158 3 3 0 3.2763408 4 4 0 60.9434287 5 5 0 118.6085037 6 6 0 23.8900517 7 7 0 139.2222145 8 8 0 23.8920646 9 9 0 139.2242275 10 10 0 122.7845612 11 11 0 7.4544113 12 12 0 122.7885870 13 13 0 238.1187370 14 14 0 201.0653599 15 15 0 28.0701350 16 16 0 85.7331970 17 17 0 85.7372229 18 18 0 201.0693858 19 19 0 258.7324478 20 20 0 28.0681221 21 21 0 258.7344607 22 22 0 89.9152933 23 23 0 89.9112675 24 24 0 320.5755932 25 25 0 320.5796190 26 26 0 52.8619162 27 27 0 225.8631799 28 28 0 225.8571411 29 29 0 398.8584048 0---------------------------- HE-LIF POTENTIAL OF WOLKEN, JCP 58, 3047 (1973). BASIS SET 16 ----------------------------- 0 JTOT = 0 SYMMETRY BLOCK = 2 ENERGY( 1) = 161.310820000 (1/CM) 0 INNER CLASSICAL TURNING POINT AT R = -0.9644 RMSET MAKES SUCCESSIVE ESTIMATES OF RMIN: -2.8071 -2.0009 -2.2472 -2.1861 0 INTEGRATION STARTED AT RMIN = -0.2186D+01. STEP SIZE = 0.5129D-01 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 161 STEPS. R = 0.6020D+01 S-MATRIX NOT CONVERGED AFTER 1 TRIES. R = 0.6533D+01. LARGEST CHANGE = 0.4432D-02 S-MATRIX NOT CONVERGED AFTER 2 TRIES. R = 0.7045D+01. LARGEST CHANGE = 0.2337D-02 S-MATRIX NOT CONVERGED AFTER 3 TRIES. R = 0.7558D+01. LARGEST CHANGE = 0.1349D-02 S-MATRIX CONVERGED AFTER 4 TRIES IN ASYMPTOTIC REGION. R = 0.8071D+01. TEST = 0.7627E-03 0 CHANNEL NO. TARGET LEVEL ORBITAL L WVEC(1/ANG.) 1 3 0 0.61256018E+01 2 11 0 0.60440860E+01 3 6 0 0.57121424E+01 4 8 0 0.57121005E+01 5 20 0 0.56246376E+01 6 15 0 0.56245951E+01 7 1 0 0.53596350E+01 8 26 0 0.50744084E+01 9 2 0 0.48817272E+01 10 4 0 0.48816783E+01 11 16 0 0.42361317E+01 12 17 0 0.42360188E+01 13 23 0 0.41173765E+01 14 22 0 0.41172604E+01 15 5 0 0.31841869E+01 16 10 0 0.30244838E+01 17 12 0 0.30243257E+01 18 7 0 0.22901134E+01 19 9 0 0.22900090E+01 0 ROW COL S**2 PHASE/2PI RE (S) IM (S) -1 0 0.136433E-01 0.414116E+00 -0.100207E+00 0.600160E-01 -2 0 0.662911E-01 0.468444E+00 -0.252426E+00 0.507160E-01 -1 -1 0.720782E-01 0.790165E-01 0.236060E+00 0.127882E+00 -1 1 0.720819E-01 0.790123E-01 0.236070E+00 0.127879E+00 -2 -1 0.123306E+00 0.349720E+00 -0.205901E+00 0.284448E+00 -2 1 0.123305E+00 0.349713E+00 -0.205886E+00 0.284456E+00 0 0 0.223574E-01 0.157643E+00 0.819799E-01 0.125047E+00 -3 0 0.467201E-02 0.403544E+00 -0.561789E-01 0.389351E-01 0 -1 0.216208E-01 -0.314436E+00 -0.579176E-01 -0.135153E+00 0 1 0.216241E-01 -0.314424E+00 -0.579125E-01 -0.135167E+00 -1 -2 0.499801E-01 0.132640E+00 0.150314E+00 0.165486E+00 -1 2 0.499755E-01 0.132622E+00 0.150326E+00 0.165462E+00 -2 -2 0.412372E-01 0.359523E+00 -0.128972E+00 0.156855E+00 -2 2 0.412346E-01 0.359510E+00 -0.128955E+00 0.156861E+00 1 0 0.285061E-01 -0.210653E+00 0.413164E-01 -0.163704E+00 0 -2 0.236922E-01 -0.158514E+00 0.836855E-01 -0.129186E+00 0 2 0.236868E-01 -0.158537E+00 0.836574E-01 -0.129183E+00 1 -1 0.100356E+00 -0.191934E+00 0.113031E+00 -0.295939E+00 1 1 0.100352E+00 -0.191947E+00 0.113004E+00 -0.295942E+00 0 FINISHED JTOT = 0 M = 2 ENERGY( 1) = 161.310820000 STEP TIME = 18.23 SECS 0---------------------------- HE-LIF POTENTIAL OF WOLKEN, JCP 58, 3047 (1973). BASIS SET 16 ----------------------------- 0 JTOT = 0 SYMMETRY BLOCK = 2 ENERGY( 2) = 177.441902000 (1/CM) 0 NOTE: K VECTORS PARALLEL TO SURFACE WERE CALCULATED FOR ENERGY(1) SUBSEQUENT ENERGY( 2) = 177.4419 CORRESPONDS TO THETA = 28.4721 DEGREES 0 INTEGRATION STARTED AT RMIN = -0.2186D+01. STEP SIZE = 0.4885D-01 INTEGRATION REACHED ASYMPTOTIC LIMIT IN 169 STEPS. R = 0.6021D+01 S-MATRIX NOT CONVERGED AFTER 1 TRIES. R = 0.6510D+01. LARGEST CHANGE = 0.1838D-02 S-MATRIX NOT CONVERGED AFTER 2 TRIES. R = 0.6998D+01. LARGEST CHANGE = 0.1836D-02 S-MATRIX CONVERGED AFTER 3 TRIES IN ASYMPTOTIC REGION. R = 0.7487D+01. TEST = 0.8099E-03 0 CHANNEL NO. TARGET LEVEL ORBITAL L WVEC(1/ANG.) 1 3 0 0.64306368E+01 2 11 0 0.63530360E+01 3 6 0 0.60381009E+01 4 8 0 0.60380613E+01 5 20 0 0.59553875E+01 6 15 0 0.59553473E+01 7 1 0 0.57057672E+01 8 26 0 0.54387234E+01 9 2 0 0.52594061E+01 10 4 0 0.52593607E+01 11 16 0 0.46663587E+01 12 17 0 0.46662562E+01 13 23 0 0.45588245E+01 14 22 0 0.45587197E+01 15 5 0 0.37375310E+01 16 10 0 0.36024427E+01 17 12 0 0.36023101E+01 18 7 0 0.30124261E+01 19 9 0 0.30123468E+01 0 ROW COL S**2 PHASE/2PI RE (S) IM (S) -1 0 0.165426E-01 -0.499466E+00 -0.128617E+00 -0.431711E-03 -2 0 0.729512E-01 -0.429630E+00 -0.244121E+00 -0.115569E+00 -1 -1 0.592702E-01 0.164635E+00 0.124409E+00 0.209267E+00 -1 1 0.592708E-01 0.164632E+00 0.124413E+00 0.209266E+00 -2 -1 0.121002E+00 0.440098E+00 -0.323505E+00 0.127854E+00 -2 1 0.120998E+00 0.440091E+00 -0.323494E+00 0.127867E+00 0 0 0.178972E-01 0.231106E+00 0.158443E-01 0.132839E+00 -3 0 0.441787E-02 0.497086E+00 -0.664559E-01 0.121683E-02 0 -1 0.114080E-01 -0.261252E+00 -0.754495E-02 -0.106541E+00 0 1 0.114074E-01 -0.261231E+00 -0.753047E-02 -0.106540E+00 -1 -2 0.538380E-01 0.229388E+00 0.299667E-01 0.230087E+00 -1 2 0.538360E-01 0.229369E+00 0.299928E-01 0.230079E+00 -2 -2 0.447427E-01 0.444287E+00 -0.198697E+00 0.725418E-01 -2 2 0.447407E-01 0.444274E+00 -0.198686E+00 0.725567E-01 1 0 0.118928E-01 -0.145188E+00 0.667382E-01 -0.862485E-01 0 -2 0.287832E-01 -0.589383E-01 0.158155E+00 -0.614010E-01 0 2 0.287800E-01 -0.589667E-01 0.158136E+00 -0.614257E-01 1 -1 0.119110E+00 -0.143678E+00 0.213785E+00 -0.270935E+00 1 1 0.119112E+00 -0.143697E+00 0.213755E+00 -0.270962E+00 0 FINISHED JTOT = 0 M = 2 ENERGY( 2) = 177.441902000 STEP TIME = 17.93 SECS 0 SIGMA NOT PRINTED BECAUSE ISIGPR = 0 SIGMA WILL BE WRITTEN TO UNIT IPUNCH = 7 0 0 ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT---- | | | COUPLED CHANNEL MOLECULAR SCATTERING PROGRAM OF J. M. HUTSON AND S. GREEN, VERSION 12 (DEC 93) | | | | THIS RUN USED 46.65 CPU SECS AND 14218 OF THE ALLOCATED 250000 WORDS OF STORAGE | | | ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT----