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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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* * * * * * * * * * * * * * * * * * * *
BIASED RANDOM WALK MODEL B. VERSION: June 29 1991
C3H7BR-NEON BIASED RANDOM WALK MODEL
BATH GAS: EPSILON (K) = 32.00
SIGMA (A) = 2.82
MASS (AMU) = 20.00
NUMBER OF DISTINCT ATOMS: 3
INPUT ATOMS:
MASS STOICH.CFT. LOCAL EPS. LOCAL SIGMA
12.00 3 20.30 3.20
1.01 7 6.50 3.00
80.00 1 190.00 3.60
EPSILON (K) = 114.
SIGMA (A) = 4.30
RED. MASS (A.M.U.) = 17.30
TEMPERATURE (K) = 870.
OMEGA 22 = 0.880
AVERAGE ATOM/ATOM MASS = 10.17 AMU
MASS LIGHTEST ATOM = 1.01 AMU
COLLISION ENERGY (CM-1): 19000.
(NOT USED IN MODEL B)
NO. VIBRATIONS: 27 (NOT USED IN MODEL B)
HIGHEST FREQUENCY (CM-1): 3000.
LOCAL SIGMA, EPSILON 2.96 29.36
COLLISION TIME (S) = 1.46E-13
S = 542.8 CM-1
**********
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