Abstract
This paper presents the theoretical details of the fast Fourier transform method for determining semiclassical eigenvalues in vibrating/rotating triatomic molecules. Much of this is concerned with transformations between space fixed Cartesian coordinates and momenta, normal coordinates and momenta and symmetric top rotational action/angle variables. Applications of the method to both rigid and vibrating H2O in both the ground and j = 3 rotational states are presented. Comparison with experiment indicates that errors of a few cm-1 are typical.
Original language | English (US) |
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Pages (from-to) | 135-147 |
Number of pages | 13 |
Journal | Computer Physics Communications |
Volume | 51 |
Issue number | 1-2 |
DOIs | |
State | Published - 1988 |
ASJC Scopus subject areas
- Hardware and Architecture
- Physics and Astronomy(all)
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A program for determining primitive semiclassical eigenvalues for vibrating/rotating nonlinear triatomic molecules
Schatz, G. C. (Contributor), Mendeley Data, 1988
DOI: 10.17632/kzjg4hc4vp.1, https://data.mendeley.com/datasets/kzjg4hc4vp
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