The B̃2A1'−X̃2A2″
transition in CH3
The files here are from "Reanalysis of Rate Data
for the Reaction CH3 + CH3 → C2H6
Using Revised Cross Sections and a Linearized Second-Order Master
Equation", M. A. Blitz, N. J. B. Green, R. J. Shannon, M. J.
Pilling, P. W. Seakins, C. M. Western, and S. H. Robertson, J.
Phys. Chem. A, (2015), doi:10.1021/acs.jpca.5b01002.
CH3BX.pgo is
the file used to produce the left side figure 1 of the paper, with
some minor modifications. It is a relatively complicated example,
containing multiple vibrational levels in both the B and X states,
and has been produced, as discussed in the paper, by considering
as much of the available literature as possible. Notes:
For completeness, the file(
CH3simplevibBX.pgo)
used to produce the vibrational background are also included.
Given the approximate nature of the simulation, these are less
likely to be of general use. An implementation restriction
required the use of a linear point group rather than D
3h.
The .pgo file includes an example of a
Table
used with a
Custom
Transition Moment Function to remove selected transitions
from the simulation. The observation file
CH3simplevib.obs was
used to determine some of the vibrational constants; to use this
the table must be set inactive.