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
Full text not available from this repository.
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.
Item Type: | Article |
---|---|
Source: | Copyright of this article belongs to John Wiley and Sons, Inc. |
ID Code: | 10566 |
Deposited On: | 04 Nov 2010 05:07 |
Last Modified: | 31 May 2011 11:39 |
Repository Staff Only: item control page