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 |
|---|---|
| Pages (from-to) | 135-147 |
| Number of pages | 13 |
| Journal | Computer Physics Communications |
| Volume | 51 |
| Issue number | 1-2 |
| DOIs | |
| Publication status | Published - 1988 |
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ASJC Scopus subject areas
- Computer Science Applications
- Physics and Astronomy(all)
Cite this
A program for determining primitive semiclassical eigenvalues for vibrating/rotating nonlinear triatomic molecules. / Schatz, George C.
In: Computer Physics Communications, Vol. 51, No. 1-2, 1988, p. 135-147.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - A program for determining primitive semiclassical eigenvalues for vibrating/rotating nonlinear triatomic molecules
AU - Schatz, George C
PY - 1988
Y1 - 1988
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0000697103&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0000697103&partnerID=8YFLogxK
U2 - 10.1016/0010-4655(88)90067-7
DO - 10.1016/0010-4655(88)90067-7
M3 - Article
AN - SCOPUS:0000697103
VL - 51
SP - 135
EP - 147
JO - Computer Physics Communications
JF - Computer Physics Communications
SN - 0010-4655
IS - 1-2
ER -