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Inclusion of Nuclear Motion in Calculations of Optical Properties of Diatomic Molecules

Inclusion of Nuclear Motion in Calculations of Optical Properties of Diatomic Molecules An explicit expression is derived which permits the exact inclusion of nuclear motion in calculations of second-order optical and magnetic molecular properties within the Born-Oppenheimer approximation. Explicit calculations are carried out on the model problem of the hydrogen molecular ion for the exact zz component of the Rayleigh and vibrational Raman scattering tensors and for several approximations to these tensors. The result is somewhat sensitive to the approximate expression employed but the semiclassical approximation is accurate to within a percent in both cases. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Physical Review A American Physical Society (APS)

Inclusion of Nuclear Motion in Calculations of Optical Properties of Diatomic Molecules

Physical Review A , Volume 5 (3) – Mar 1, 1972
7 pages

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Publisher
American Physical Society (APS)
Copyright
Copyright © 1972 The American Physical Society
ISSN
1094-1622
DOI
10.1103/PhysRevA.5.1125
Publisher site
See Article on Publisher Site

Abstract

An explicit expression is derived which permits the exact inclusion of nuclear motion in calculations of second-order optical and magnetic molecular properties within the Born-Oppenheimer approximation. Explicit calculations are carried out on the model problem of the hydrogen molecular ion for the exact zz component of the Rayleigh and vibrational Raman scattering tensors and for several approximations to these tensors. The result is somewhat sensitive to the approximate expression employed but the semiclassical approximation is accurate to within a percent in both cases.

Journal

Physical Review AAmerican Physical Society (APS)

Published: Mar 1, 1972

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