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}
}
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 to My Library
You must Sign In or Create an Account in order to save documents to your library.