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 RRKM CALCULATION :          DECOMPOSITION OF METHANOL TO CH3 + OH                                           
          LATEST UPDATE August 1994


                    NUMBER OF TERMS IN INTEGRATION      400
                    ENERGY SPACING (CM-1)               100
                    NUMBER OF INPUT PRESSURES:            1
                    NUMBER OF INPUT TEMPERATURES:         1
                    NUMBER OF CHANNELS:                   1

 FOR CHANNEL NUMBER   1:
 SINUSOIDALLY HINDERED NEUTRAL-NEUTRAL REACTION

                    ROTATIONAL ENERGY GRAINSIZE:        100.0000
                    CONVERGENCE PARAMETER:                0.0025

 CHANNEL NUMBER   1
 HAS 2 SINUSOIDALLY HINDERED ROTORS

 CALCULATIONS USE ANGULAR MOMENTUM-CONSERVING TREATMENT: FULL K(E,J);
              WITH STRONG COLLISIONS FOR ROTATIONAL RELAXATION. 

 FOR J-CONSERVING TREATMENT:
 R DAGGER (ANGSTROM)         R EQUILIBRIUM (ANGSTROM)      CHANNEL
          3.500                        1.421                  1


  FOR CHANNEL NUMBER   1:
  NUMBER OF INPUT MORSE POTENTIAL POINTS =    1

 DISTANCE (ANGSTROM)         POTENTIAL (KCAL MOL-1)
          4.300                       89.790



                                      MOLECULE  COMPLEX(ES) 1
 CRITICAL ENERGY(KCAL/MOL)                             90.360
          (KJ/MOL)                                    378.066
 EXTERNAL SYMMETRY NUMBERS               1.000          1.000

                    COLLISION DIAMETER (ANGSTROM)      3.58
                    WEIGHT OF REACTANT (A.M.U.)       32.04
                    WEIGHT OF BATH GAS (A.M.U.)       39.95
                    LENNARD JONES COLLISION FREQUENCY USED
                    WELL DEPTH =                      227.0 K
          (KJ/MOL)                                    378.066
 OVERALL ROTATION: B (CM-1)           8.20E-01       1.63E-01
 CORRESPONDING MOMENTS OF INERTIA (AMU A**2)
                                        20.546        103.614
 DIMENSIONS OF ADIABATIC ROTATIONS           2              2
 EXTERNAL (2-DIMENSIONAL) ROTATION TREATED AS ADIABATIC.
 1-DIMENSIONAL EXTERNAL ROTOR ABOUT UNIQUE AXIS TREATED AS 
 FULLY ACTIVE.

 NO. OF FREQUENCIES                         11              5
 FREQUENCIES AND DEGENERACIES
                                    3681     1     3735     1
                                    3000     1     3184     2
                                    2960     1     3002     1
                                    2844     1     1383     2
                                    1477     2      580     1
                                    1455     1        0     0
                                    1345     1        0     0
                                    1165     1        0     0
                                    1060     1        0     0
                                    1033     1        0     0
                                     295     1        0     0

 FREE INTERNAL ROTATIONS:
                            B  SYMMETRY DIMEN-    B  SYMMETRY DIMEN-
                         (CM-1)   NO.    SION  (CM-1)   NO.    SION 
                       4.17E+00  1.000    1  4.79E+00  3.000    1
                       0.00E+00  0.000    0  9.57E+00  2.000    2
                       0.00E+00  0.000    0  1.77E+01  1.000    2

          BETA VALUE OBTAINED FROM MORSE FITTING:

          FOR CHANNEL   1   BETA =   2.0250


           FOR HINDERED ROTOR TREATMENT:
          FOR CHANNEL   1     V0 =   932.2179 CM-1


1 DECOMPOSITION OF METHANOL TO CH3 + OH                                           
          TEMPERATURE                  1000.0 KELVIN
                                 CHANNEL(S) 1
 CRITICAL ENERGIES (KCAL/MOL)         90.36
 HIGH PRESSURE RATE COEFFICIENT (FROM NUMERICAL INTEGRATION)
                         (S-1)     3.62E-04

 HIGH PRESSURE RATE COEFFICIENT USING /I FACTOR (CALCULATED NUMERICALLY)
                          (S-1) =  1.62E-04 (CHANNEL 1)


 HIGH PRESSURE /I FACTOR =    8.49

 WARNING : THE TWO HIGH PRESSURE RATES FOR CHANNEL 1 DIFFER
 BY MORE THAN 20%
 MOVE THIS TRANSITION STATE TO OBTAIN A BETTER AGREEMENT.

 RATIO OF NUMERICAL TO EXACT PARTITION  FUNCTION = 0.818
 CORRECTED HIGH PRESSURE RATE:  2.96E-04

          THERMODYNAMICS
                              MOLECULE   COMPLEX(ES):1
 VIBRATION ENTROPY (J/MOL K)      48.40          19.54
 ROTATION ENTROPY (J/MOL K)       94.55         174.10
 (INTERNAL AND EXTERNAL ROTATIONS INCLUDED TOGETHER)
 TRANSLATIONAL ENTROPY (J/MOL K) 177.14         177.14
 TOTAL ENTROPY (J/MOL K)         320.10         370.78

 APPROX. LOG A FROM THERMODYNAMICS              16.400
 VIB. PARTITION FUNCTION       1.06E+01       2.46E+00
 ROTNL PARTITION FUNCTION      1.94E+04       1.31E+07
 (INTERNAL AND EXTERNAL ROTATIONS INCLUDED TOGETHER)
                                 CHANNEL(S) 1
 APPROX. HIGH PRES. ACTVN. ENERGY (KCAL/MOL)
                                      91.19


                    STRONG COLLISION CALCULATION:
     PRESSURE          OMEGA      K1      K1/K1 INF      K2     K2/K2 INF
      (TORR)           (S-1)    (S-1)
    1.00E+02         4.25E+08   7.40E-05   2.50E-01


 TOTAL STRONG COLLISION (E,J) LOW PRESSURE RATE COEFFICIENT
 (CM3 MOL-1 S-1)                   3.78E+02


 STRONG COLLISION (E,J=0) LOW PRESSURE RATE COEFFICIENT
 (CM3 MOL-1 S-1)                   1.03E+02
Modified: Fri Dec 15 17:00:00 1995 GMT
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