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1                    DECOMPOSITION OF METHANOL TO CH3 + OH                                           
          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                     1
          FULL ANGULAR MOMENTUM CONSERVATION USED (SMITH-GILBERT METHOD)

          COLLISION DIAMETER =                         3.58 ANGSTROMS
          MASS OF REACTANT=                           32.04 A.M.U.
          MASS OF BATH GAS  =                         39.95 A.M.U.

          LENNARD JONES COLLISION FREQUENCY USED
          WELL DEPTH =                                227.0 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 =                   1





          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 =           323
          NUMBER OF INPUT DENSITIES OF STATES =         590


          MAXIMUM ENERGY CONSIDERED                   168.7 KCAL MOL-1
                                            =         705.9 KJ MOL-1

          CRITICAL ENERGY                             76.37 KCAL MOL-1
                                             =       319.53 KJ MOL-1


  ENERGY (KJ/MOL) DELTA E TOTAL (CM-1) SQRT(DE**2)     EQUILIBRIUM POPULATION
     188.8              -161.5           613.3                 1.40E-08
     200.8              -162.8           612.6                 5.21E-09
     212.7              -164.9           612.3                 1.91E-09
     224.7              -166.6           611.8                 6.89E-10
     236.6              -167.4           611.3                 2.44E-10
     248.6              -170.2           611.3                 8.57E-11
     260.5              -171.2           610.8                 2.96E-11
     272.5              -172.1           610.4                 1.01E-11
     284.4              -173.6           610.2                 3.40E-12
     296.4              -174.4           609.9                 1.13E-12
     308.3              -175.5           609.7                 3.74E-13
     320.3              -177.1           609.6                 1.23E-13
     332.2              -177.0           609.3                 3.96E-14
     344.2              -177.9           609.0                 1.27E-14
     356.1              -178.3           608.8                 4.05E-15
     368.1              -179.8           608.8                 1.28E-15
     380.0              -180.4           608.7                 4.03E-16
     392.0              -180.9           608.4                 1.26E-16
     403.9              -182.1           608.4                 3.90E-17
     415.9              -182.6           608.3                 1.20E-17
     427.8              -182.9           608.1                 3.67E-18
     439.8              -182.8           607.8                 1.12E-18
     451.7              -183.7           607.9                 3.39E-19
     463.7              -184.2           607.8                 1.02E-19
     475.6              -184.4           607.6                 3.06E-20
     487.6              -185.1           607.6                 9.12E-21
     499.5              -185.5           607.5                 2.71E-21
     511.5              -185.8           607.4                 8.01E-22
     523.4              -185.2           607.1                 2.35E-22
     535.4              -186.7           607.1                 6.93E-23
     547.3              -187.6           607.3                 2.03E-23
     559.3              -187.4           607.1                 5.88E-24
     571.2              -187.4           607.0                 1.70E-24
     583.2              -188.2           607.0                 4.93E-25
     595.1              -188.3           606.9                 1.42E-25
     607.1              -188.6           606.8                 4.07E-26
     619.0              -188.9           606.8                 1.17E-26
     631.0              -189.1           606.7                 3.32E-27
     642.9              -189.3           606.6                 9.45E-28
     654.9              -189.6           606.6                 2.68E-28
     666.8              -190.1           606.6                 7.60E-29
     678.8              -190.2           606.0                 2.14E-29
     690.7              -195.2           597.5                 6.01E-30
     702.7              -324.3           592.3                 1.69E-30

  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
   79      200.     17       158        1.28E+02       23
  158      100.     34       316        1.27E+02        3

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



          LOW PRESSURE K0 =  1.27E+02 CM3 MOL-1 S-1

                    BETA =                               3.34E-01





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



      PRESSURE  =      1.00E+02 TORR (=  1.33E+04 PASCAL)
          OMEGA  =     4.25E+08 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
 3.41E-05 0.00E+00 3.41E-05 7.4E-05 0.0E+00    176      200.   17    133       23
 3.36E-05 0.00E+00 3.36E-05 7.1E-05 0.0E+00    352      100.   34    267        3


           * * * * * * * * * * * * * * * * * * * * * * * * *
          FINAL RESULT: AT PRESSURE =  1.00E+02 TORR, OMEGA =  4.25E+08 S-1
                     Kuni (S-1) =        3.36E-05 (CHANNEL 1)

   (BY NUMERICAL INTEGRATION) =     493.2 CM-1
                    TOTAL K(INF) =                       2.96E-04 S-1
                    K(TOT)/K(INF) =                      1.13E-01
                    STRONG COLLISION K0*[M] =            6.09E-04 S-1
                    WEAK COLLISION K0*[M] =              2.04E-04 S-1
                    WEAK COLLISION K0*[M]/K(INF)=        6.88E-01

                    BETA =                               3.34E-01


                    FLH =  4.07E-01,FSC =  4.49E-01,FWC =  6.20E-01

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



Modified: Fri Dec 15 17:00:00 1995 GMT
Page accessed 4352 times since Sat Apr 17 21:35:32 1999 GMT