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.
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 D3h
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
used to determine some of the vibrational constants; to use this
the table must be set inactive.