DSpace
 

DSpace at IIT Bombay >
IITB Publications >
Article >

Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/jspui/handle/10054/9475

Title: NEAR-DIRAC-HARTREE-FOCK RESULTS FOR FIRST-ROW ATOMS CALCULATED WITH GTO BASIS-SETS
Authors: DATTA, SN
Keywords: gaussian-basis sets
Issue Date: 1995
Publisher: JOHN WILEY & SONS INC
Citation: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 56(2), 91-95
Abstract: Relativistic basis sets for first-row atoms have been constructed by using the near-Hartree-Fock (nonrelativistic) eigenvectors calculated by Partridge. These bases generate results of near-Dirac-Hartree-Fock quality. Relativistic total and orbital energies, relativistic corrections to the total energy, and magnetic interaction energies for the first-row atoms have been presented. The smallest Gaussian expansions (13s8p expansions) yield Dirac-Hartree-Fock total energies accurate through six significant digits, while the largest expansions (18s13p expansions) give these energies accurate through seven significant digits. These results are more accurate than some of the results reported earlier, particularly for the open-shell atoms, indicating that the basis employed is reasonably economical for relativistic calculations. (C) 1995 , Inc.
URI: http://dx.doi.org/10.1002/qua.560560204
http://dspace.library.iitb.ac.in/xmlui/handle/10054/9475
http://hdl.handle.net/10054/9475
ISSN: 0020-7608
Appears in Collections:Article

Files in This Item:

There are no files associated with this item.

View Statistics

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

 

Valid XHTML 1.0! DSpace Software Copyright © 2002-2010  Duraspace - Feedback