TY - JOUR
T1 - A program for determining primitive semiclassical eigenvalues for vibrating/rotating nonlinear triatomic molecules
AU - Schatz, George C.
N1 - Funding Information:
R.J~Duchovic and C.W. Eaker have contributed significantly to the program that is described in this paper. I especially thank Ron Duchovic for a copy of an earlier version of this program. This research was supported by NSF Grant CHE-8715581.
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.
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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 -