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unimol
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README,
brw.dat,
brw.for,
brw.out,
c2h5clgeom.dat,
c2h5cltsgeom.dat,
c2h6geom.dat,
c2h6tsgeom.dat,
c4h2geom.dat,
c4h2rrkm.dat,
c5h12geom.dat,
c5h12tsgeom.dat,
cf3geom.dat,
cf4geom.dat,
cf4tsgeom.dat,
ch3geom.dat,
ch3hcnrrkm.dat,
ch3ohgeom.dat,
ch4geom.dat,
ch4tsgeom.dat,
doc,
geom.dat,
geom.for,
geom.out,
h2ogeo.dat,
mas55.for,
mas77.for,
readme,
rrkm.for,
smpl1mas.dat,
smpl1mas.out,
smpl1out.out,
smpl1rrkm.dat,
smpl2mas.dat,
smpl2mas.out,
smpl2out.out,
smpl2rrkm.dat,
smpl3mas.dat,
smpl3mas.out,
smpl3out.out,
smpl3rrkm.dat,
smpl4mas.dat,
smpl4mas.out,
smpl4out.out,
smpl4rrkm.dat,
smpl5mas.dat,
smpl5mas.out,
smpl5out.out,
smpl5rrkm.dat
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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
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