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

Research output: Contribution to journalArticle

47 Citations (Scopus)

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 languageEnglish
Pages (from-to)135-147
Number of pages13
JournalComputer Physics Communications
Volume51
Issue number1-2
DOIs
Publication statusPublished - 1988

Fingerprint

triatomic molecules
Momentum
eigenvalues
momentum
Molecules
Cartesian coordinates
rotational states
Fast Fourier transforms
Experiments

ASJC Scopus subject areas

  • Computer Science Applications
  • Physics and Astronomy(all)

Cite this

@article{672b0b0445224ae990f64c73ed415db1,
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}",
year = "1988",
doi = "10.1016/0010-4655(88)90067-7",
language = "English",
volume = "51",
pages = "135--147",
journal = "Computer Physics Communications",
issn = "0010-4655",
publisher = "Elsevier",
number = "1-2",

}

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 -