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