Get 20M+ Full-Text Papers For Less Than $1.50/day. Start a 14-Day Trial for You or Your Team.

Learn More →

A simple method to calculate the expectation values of the linear momentum operator p in molecules

A simple method to calculate the expectation values of the linear momentum operator p in molecules The proportionality between the expectation values (p") and the Slater effective parameters to the same power, n, have been used with the method of Eisenberger & Marra Phys. Rev. Lett. ( 1971), 27, 1413-1416 in order to obtain localized expectation values of the linear momentum operator. A compilation of (p2>/2 and of (p-1)/2 is presented for a set of AB and AH bonds, H is the hydrogen atom, while A and B vary from lithium to fluorine. A correction introducing the internuclear distances RAB is proposed, which increases the accuracy of the results. For a given molecule it is sufficient to sum the bond terms with or without the R correction, using the Lewis localization technique. This method is useful for large molecules. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Acta Crystallographica Section A: Crystal Physics, Diffraction, Theoretical and General Crystallography International Union of Crystallography

A simple method to calculate the expectation values of the linear momentum operator p in molecules

Download PDF

A simple method to calculate the expectation values of the linear momentum operator p in molecules

Roux, M
Acta Crystallographica Section A: Crystal Physics, Diffraction, Theoretical and General Crystallography , Volume 34 (6): 836 – Nov 1, 1978

Abstract

The proportionality between the expectation values (p") and the Slater effective parameters to the same power, n, have been used with the method of Eisenberger & Marra Phys. Rev. Lett. ( 1971), 27, 1413-1416 in order to obtain localized expectation values of the linear momentum operator. A compilation of (p2>/2 and of (p-1)/2 is presented for a set of AB and AH bonds, H is the hydrogen atom, while A and B vary from lithium to fluorine. A correction introducing the internuclear distances RAB is proposed, which increases the accuracy of the results. For a given molecule it is sufficient to sum the bond terms with or without the R correction, using the Lewis localization technique. This method is useful for large molecules.

Loading next page...
 
/lp/international-union-of-crystallography/a-simple-method-to-calculate-the-expectation-values-of-the-linear-gx9VieBKdF
Publisher
International Union of Crystallography
Copyright
Copyright (c) 1978 International Union of Crystallography
ISSN
0567-7394
DOI
10.1107/S056773947800176X
Publisher site
See Article on Publisher Site

Abstract

The proportionality between the expectation values (p") and the Slater effective parameters to the same power, n, have been used with the method of Eisenberger & Marra Phys. Rev. Lett. ( 1971), 27, 1413-1416 in order to obtain localized expectation values of the linear momentum operator. A compilation of (p2>/2 and of (p-1)/2 is presented for a set of AB and AH bonds, H is the hydrogen atom, while A and B vary from lithium to fluorine. A correction introducing the internuclear distances RAB is proposed, which increases the accuracy of the results. For a given molecule it is sufficient to sum the bond terms with or without the R correction, using the Lewis localization technique. This method is useful for large molecules.

Journal

Acta Crystallographica Section A: Crystal Physics, Diffraction, Theoretical and General Crystallography – International Union of Crystallography

Published: Nov 1, 1978

There are no references for this article.