Temperature File Format
The temperature file may contain any combination of the
following three types of specifications;
,
(1)
it generates the temperature in the Gauss-Chebyshev grid,
.
(2)
This is useful for tstrate and vtst programs when they are
used to generate high-pressure limiting rate coefficients which will be
used with the RRKM branching fractions calculated by
SSUMES programs. For the detailed description
of the Chebyshev polynomials and Gauss-Chebyshev grid, see the
of the manual of SSUMES programs.
The last type starting with
tempRange T_start T_end T_step tempRecipRange numer start end step tempGauChebGrd T_min T_max nT tempList T1 T2 T3 ...The key
'tempRange' sets an equally spaced temperatures
list from T_start to T_end,
with step T_step. The next type with a key
'tempRecipRange' sets a list of temperature equally spaced
in the reciprocal of temperature, that is, they are equally spaced in
the Arrhenius plot. Like the convention used for the abscissa of
the Arrhenius plots, the reciprocal temperature may be specified in
the form of: 1000/T, 10000/T, or etc. by
setting the numer (numerator) to 1000, 10000, or
etc. For example,tempRecipRange 10000 5 40 1sets a list of temperatures corresponding to 10000/T = 5, 6, 7, ..., 40. The key starting with
'tempGauChebGrd' sets the list of the temperatures suitable
for Chebyshev-polynomial fit of RRKM rate coefficients.
For the projected temperature in [−1, 1] from the temperature
range [Tmin, Tmax],
,
(1).
(2)'tempList' sets a list of temperatures simply as they
listed after the key.
DEFAULT: Default is equivalent to the following input.
tempRang 300. 1500. 100.
