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

Montgomery Pettitt, B. ; Gadre, Shridhar R. ; Matcha, Robert L. (1980) Theoretical compton profile anisotropics in molecules and solids. VIII. Vibrational, rotational, and temperature-dependent diatomic alkali halide anisotropics International Journal of Quantum Chemistry, 18 (S14). pp. 697-706. ISSN 0020-7608

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Official URL: http://onlinelibrary.wiley.com/doi/10.1002/qua.560...

Related URL: http://dx.doi.org/10.1002/qua.560180871

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.

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