Synopsis
Description
tstrate
reads a reaction input file,
basename.rxn
, and GPOP-format files for molecules
or atoms described in the reaction input.
Rate constants and/or equilibrium constants are calculated and results
are written in a CSV file, basename.csv
.
gpop1scf
reference manual.
Input
1) | A reaction input file, basename.rxn . | |
2) | A GPOP-format file(s) (*.gpo ). | |
Note: basename.gpo should be pre-processed by
gpop3tst before using gpop4thf .
Even in the case that no modification is needed, it must be
pre-processed with null basename.gpo .
|
basename.rxn
,
should contain a reactants block and at least one of a
products block and a transitionState block.
If a reactants and a products block are found,
the program calculates the equilibrium constants for the reaction.
An example reaction input for calculating equilibrium
constants for C2H5 →
C2H4 + H is shown below.reactants{ file ethyl500 } products{ file etln500 hatom50 }Each block should contain at least one
file
key, specifying
the '.gpo
' file(s) to be read.
If a reactants and a
transitionState block are found, the program calculates the
rate constants for the reaction. If all three blocks, reactants,
transitionState, and products blocks, are found,
the rate constants as well as the equilibrium constants are calculated.
Since the tunneling correction to the rate constants using
an asymmetric Eckart potential requires the energy for products,
this correction is only made when all three blocks are found.
An example of a reaction input with three blocks is shown below.reactants{ file etp500 } transitionState{ file tsho501 } products{ file hoo500 etln500 }All valid keys in the blocks or the outside the blocks will be described in detail below.
energy
key in the blocks.
Note that this NEVER override the unit of energyTST
key
in '.gpo
' files, which is always hartree.
Values may be one of 'hartree
' (default),
'kJ/mol
', and 'cm-1
'.
tempRange
or
tempList
can be used. Same as these keys in the
temperature file format in
gpop4thf
.
gpo
' (default) and 'tst
'. This is retained for
older compatibility.
energyUnit
' key outside the block.
Output
basename.csv
. An output from the sample input
EtO2concHO2elim.rxn
is shown below.
References
[4] | B. C. Garrett and D .G. Truhlar, J. Phys. Chem. 83, 2921 (1979). |
[5] | I. Shavitt, J. Chem. Phys. 31, 1359 (1959). |