Theoretical compton profile anisotropics in molecules and solids. VIII. Vibrational, rotational, and temperature‐dependent diatomic alkali halide anisotropics

Bernard Pettitt, Shridhar R. Gadre, Robert L. Matcha

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3 Citations (Scopus)

Abstract

A procedure, based on Rayleigh‐Schrödinger perturbation theory, for obtaining vibrational, rotational, and temperature‐dependent Compton profiles and profile anisotropies is presented and applied to H2 to test its validity. The computed vibrational‐rotational dependence is found to agree well with the results of Smith et al. who obtained vibrational‐rotational profiles for H2 by numerically integrating the Schrödinger equation for nuclear motion. The procedure is used to obtain vibrational, rotational, and temperature‐dependent profiles and anisotropies for some alkali halide molecules. It is found that the vibrational and temperature dependence of the parallel‐perpendicular anisotropies in these molecules is substantial.

Original languageEnglish (US)
Pages (from-to)697-706
Number of pages10
JournalInternational Journal of Quantum Chemistry
Volume18
Issue number14 S
DOIs
StatePublished - 1980
Externally publishedYes

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Alkali halides
alkali halides
Anisotropy
Molecules
profiles
anisotropy
molecules
perturbation theory
temperature dependence
Temperature

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

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T1 - Theoretical compton profile anisotropics in molecules and solids. VIII. Vibrational, rotational, and temperature‐dependent diatomic alkali halide anisotropics

AU - Pettitt, Bernard

AU - Gadre, Shridhar R.

AU - Matcha, Robert L.

PY - 1980

Y1 - 1980

N2 - A procedure, based on Rayleigh‐Schrödinger perturbation theory, for obtaining vibrational, rotational, and temperature‐dependent Compton profiles and profile anisotropies is presented and applied to H2 to test its validity. The computed vibrational‐rotational dependence is found to agree well with the results of Smith et al. who obtained vibrational‐rotational profiles for H2 by numerically integrating the Schrödinger equation for nuclear motion. The procedure is used to obtain vibrational, rotational, and temperature‐dependent profiles and anisotropies for some alkali halide molecules. It is found that the vibrational and temperature dependence of the parallel‐perpendicular anisotropies in these molecules is substantial.

AB - A procedure, based on Rayleigh‐Schrödinger perturbation theory, for obtaining vibrational, rotational, and temperature‐dependent Compton profiles and profile anisotropies is presented and applied to H2 to test its validity. The computed vibrational‐rotational dependence is found to agree well with the results of Smith et al. who obtained vibrational‐rotational profiles for H2 by numerically integrating the Schrödinger equation for nuclear motion. The procedure is used to obtain vibrational, rotational, and temperature‐dependent profiles and anisotropies for some alkali halide molecules. It is found that the vibrational and temperature dependence of the parallel‐perpendicular anisotropies in these molecules is substantial.

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