skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: E Matrix' for the Loewdin alpha function, expanded in a Taylor series: an analytic treatment of molecular charge density near the origin

Abstract

A displaced STO can be expanded in spherical harmonics with the coefficient function or Loewdin or functions characterized by a C matrix. These or functions themselves may be expanded in a Taylor series that is characterized by its own E Matrix. This expansion is necessary for the representation of the or function by a power series and for its evaluation about the origin. As an application, the power series for the molecular charge density in the vicinity of the center of a model diatomic molecule. The analytic approach is general and yields excellent results.

Authors:
; ;
Publication Date:
Research Org.:
Florida State Univ., Tallahassee (USA). Dept. of Physics
OSTI Identifier:
6989999
Report Number(s):
AD-A-191816/8/XAB
Resource Type:
Technical Report
Resource Relation:
Other Information: Pub. in International Jnl. of Quantum Chemistry: Quantum Symposium 21, 693-698(1987)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; MOLECULES; CHARGE DENSITY; MATRICES; POWER SERIES; SPHERICAL HARMONICS; SERIES EXPANSION; 640302* - Atomic, Molecular & Chemical Physics- Atomic & Molecular Properties & Theory

Citation Formats

Jones, H W, Bussery, B, and Weatherford, C A. E Matrix' for the Loewdin alpha function, expanded in a Taylor series: an analytic treatment of molecular charge density near the origin. United States: N. p., 1987. Web.
Jones, H W, Bussery, B, & Weatherford, C A. E Matrix' for the Loewdin alpha function, expanded in a Taylor series: an analytic treatment of molecular charge density near the origin. United States.
Jones, H W, Bussery, B, and Weatherford, C A. 1987. "E Matrix' for the Loewdin alpha function, expanded in a Taylor series: an analytic treatment of molecular charge density near the origin". United States.
@article{osti_6989999,
title = {E Matrix' for the Loewdin alpha function, expanded in a Taylor series: an analytic treatment of molecular charge density near the origin},
author = {Jones, H W and Bussery, B and Weatherford, C A},
abstractNote = {A displaced STO can be expanded in spherical harmonics with the coefficient function or Loewdin or functions characterized by a C matrix. These or functions themselves may be expanded in a Taylor series that is characterized by its own E Matrix. This expansion is necessary for the representation of the or function by a power series and for its evaluation about the origin. As an application, the power series for the molecular charge density in the vicinity of the center of a model diatomic molecule. The analytic approach is general and yields excellent results.},
doi = {},
url = {https://www.osti.gov/biblio/6989999}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jan 01 00:00:00 EST 1987},
month = {Thu Jan 01 00:00:00 EST 1987}
}

Technical Report:
Other availability
Please see Document Availability for additional information on obtaining the full-text document. Library patrons may search WorldCat to identify libraries that may hold this item. Keep in mind that many technical reports are not cataloged in WorldCat.

Save / Share: