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1                    IODOPROPANE MULTICHANNEL DISSOCIATION RRKM FILE.                                
          MASTER EQUATION SOLUTION FOR FALL-OFF AND LOW PRESSURE REGIMES
          LATEST UPDATE: Sept 1994

          ERROR FOR TRUNCATION OF MATRIX            1.0E-03
          EIGENVALUE TOLERANCE                      1.0E-03
          ERROR FOR TRUNCATION OF P(E,E')           1.0E-03

          NUMBER OF REACTION CHANNELS                     2
          FULL ANGULAR MOMENTUM CONSERVATION USED (SMITH-GILBERT METHOD)

          COLLISION DIAMETER =                         6.00 ANGSTROMS
          MASS OF REACTANT=                          170.00 A.M.U.
          MASS OF BATH GAS  =                         20.20 A.M.U.

          LENNARD JONES COLLISION FREQUENCY USED
          WELL DEPTH =                                460.0 K

          NO. OF PRESSURES =                              1

          INITIAL GRAIN SIZE =                          200 CM-1

          NO. OF VALUES OF ALPHA =                        1
          NO. OF TIMES,+1,GRAIN SIZE HALVED =             2
          CUTOFF PARAMETER FOR H(E)=1                  0.50

          NUMBER OF REACTION CHANNELS =                   2





          TEMPERATURE =                              1000.0 KELVINS





                              ALPHA =    500. CM-1

          PROBABILITY FUNCTION IS R(E-E')/N(E'), WHERE
        R(E-E')=(X** 0) EXP(-X** 1), WHERE X=E-E'/ALPHA

          NUMBER OF INPUT MICROSCOPIC RATES =           226
          NUMBER OF INPUT DENSITIES OF STATES =         369


          MAXIMUM ENERGY CONSIDERED                   105.5 KCAL MOL-1
                                            =         441.5 KJ MOL-1

          CRITICAL ENERGY                             40.91 KCAL MOL-1
                                             =       171.17 KJ MOL-1


  ENERGY (KJ/MOL) DELTA E TOTAL (CM-1) SQRT(DE**2)     EQUILIBRIUM POPULATION
     101.6               -45.6           661.3                 1.16E-04
     113.5               -59.7           654.0                 9.33E-05
     125.5               -70.7           648.6                 7.01E-05
     137.4               -81.2           644.3                 4.96E-05
     149.4               -88.5           640.3                 3.31E-05
     161.3               -95.6           637.2                 2.11E-05
     173.3              -101.1           634.5                 1.29E-05
     185.2              -107.5           632.3                 7.57E-06
     197.2              -111.3           630.2                 4.27E-06
     209.1              -116.1           628.5                 2.34E-06
     221.1              -120.6           627.1                 1.25E-06
     233.0              -125.0           625.9                 6.47E-07
     245.0              -127.1           624.5                 3.25E-07
     256.9              -130.3           623.4                 1.60E-07
     268.9              -133.7           622.6                 7.74E-08
     280.8              -135.1           621.5                 3.64E-08
     292.8              -138.1           620.8                 1.69E-08
     304.7              -140.2           620.0                 7.66E-09
     316.7              -142.9           619.5                 3.43E-09
     328.6              -144.4           618.7                 1.51E-09
     340.6              -146.0           618.1                 6.51E-10
     352.5              -148.2           617.7                 2.78E-10
     364.5              -149.9           617.3                 1.17E-10
     376.4              -150.5           616.6                 4.85E-11
     388.4              -152.2           616.2                 1.99E-11
     400.3              -153.3           615.9                 8.06E-12
     412.3              -155.4           614.8                 3.23E-12
     424.2              -159.9           605.1                 1.28E-12
     436.2              -246.8           570.4                 5.02E-13

  VALUES OF R(X) (FOR LARGEST GRAIN SIZE):
       1.00E+00    6.70E-01    4.49E-01    3.01E-01    2.02E-01    1.35E-01
       9.07E-02    6.08E-02    4.08E-02    2.73E-02    1.83E-02    1.23E-02
       8.23E-03    5.52E-03    3.70E-03    2.48E-03    1.66E-03


          THE FOLLOWING IS FOR THE LOW PRESSURE LIMIT

 NO. NOT   DELTA   BAND-     MATRIX        TOTAL     NO.OF
 REACTING   E      WIDTH      SIZE      RATE (K0)  ITERATIONS
   42      200.     17        84        2.14E+11       52
   85      100.     34       170        1.83E+11        5

                         *******************************



          LOW PRESSURE K0 =  1.83E+11 CM3 MOL-1 S-1

                    BETA =                               4.94E-02



  MULTIPLE CHANNEL LOW-PRESSURE RATE COEFFICIENTS (CM3 MOL-1 S-1):
                 1.76E+11  7.46E+09

 NOTE: THIS RATIO WILL ONLY BE VALID IF THE FIRST FILE OF MULTICHANNEL K(E) 
 INPUT CORRESPONDS TO A SUFFICIENTLY LOW PRESSURE.(SEE PROGRAM NOTES).





                   -------FALL-OFF CALCULATION-------



      PRESSURE  =      1.00E-02 TORR (=  1.33E+00 PASCAL)
          OMEGA  =     1.43E+05 SEC-1


 EXACT (EIGENVALUE) RATE   STRONG COLLISION    TOTAL   DELTA  BAND- NO.NOT    NUMBER
     K1    K2,3    TOTAL      K1    K2,3     DIMENSION   E   WIDTH REACTING ITERATIONS
 1.81E+00 4.12E+00 5.93E+00 9.8E+00 4.6E+01    116      200.   17     71       40
 1.82E+00 4.16E+00 5.98E+00 9.4E+00 4.0E+01    232      100.   34    143        3


           * * * * * * * * * * * * * * * * * * * * * * * * *
          FINAL RESULT: AT PRESSURE =  1.00E-02 TORR, OMEGA =  1.43E+05 S-1
                     Kuni (S-1) =        1.82E+00 (CHANNEL 1)
                                         4.16E+00 (CHANNEL 2)


   (BY NUMERICAL INTEGRATION) =     493.2 CM-1
                    TOTAL K(INF) =                       2.56E+03 S-1
                    K(TOT)/K(INF) =                      2.34E-03
                    STRONG COLLISION K0*[M] =            5.93E+02 S-1
                    WEAK COLLISION K0*[M] =              2.93E+01 S-1
                    WEAK COLLISION K0*[M]/K(INF)=        1.15E-02

                    BETA =                               4.94E-02


                    FLH =  1.13E-02,FSC =  2.37E-01,FWC =  8.68E-01

                         *******************************



Modified: Fri Dec 15 17:00:00 1995 GMT
Page accessed 4578 times since Sat Apr 17 21:35:30 1999 GMT