|
unimol
|
|
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
|
|
|
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
*******************************
|
