A program for determining primitive semiclassical eigenvalues for vibrating/rotating nonlinear triatomic molecules

George C. Schatz

doi:10.1016/0010-4655(88)90067-7

A program for determining primitive semiclassical eigenvalues for vibrating/rotating nonlinear triatomic molecules

George C. Schatz^*

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Article › peer-review

54 Scopus citations

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)
Pages (from-to)	135-147
Number of pages	13
Journal	Computer Physics Communications
Volume	51
Issue number	1-2
DOIs	https://doi.org/10.1016/0010-4655(88)90067-7
State	Published - 1988

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Hardware and Architecture
Physics and Astronomy(all)

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Cite this

@article{068fe4ca68154eca8cd6826978503842,

title = "A program for determining primitive semiclassical eigenvalues for vibrating/rotating nonlinear triatomic molecules",

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.",

author = "Schatz, {George C.}",

note = "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.",

year = "1988",

doi = "10.1016/0010-4655(88)90067-7",

language = "English (US)",

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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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JO - Computer Physics Communications

JF - Computer Physics Communications

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ER -

A program for determining primitive semiclassical eigenvalues for vibrating/rotating nonlinear triatomic molecules

Abstract

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