Accession Number : ADA302579

Title :   Analytical Methods using Slater-type Orbitals in Quantum Chemistry.

Descriptive Note : Final rept. 1 Nov 91-31 Oct 95,

Corporate Author : FLORIDA AGRICULTURAL AND MECHANICAL UNIV TALLAHASSEE DEPT OF PHYSICS

Personal Author(s) : Jones, Herbert W. ; Weatherford, Charles A. ; Etemadi, Babak

PDF Url : ADA302579

Report Date : 31 OCT 1995

Pagination or Media Count : 24

Abstract : It has been our objective and that of several other groups to use Slater-type orbitals, STOs, characterized by exp(-R) in problems of ab initio quantum chemistry rather than the currently used Gaussian-type orbitals, GTOs, characterized by exp(-R(sup) 2). We believe that STOs will give more accurate results because they can fulfill a cusp condition and have correct asymptotic behavior. This was proven by us in the case of H2(+). But the real test would be for molecules with two or more atoms and electrons.

Descriptors :   *QUANTUM CHEMISTRY, *NUMERICAL ANALYSIS, *MOLECULAR ORBITALS, TEST AND EVALUATION, MOLECULES, ATOMS, ELECTRONS, ASYMPTOTIC SERIES.

Subject Categories : Physical Chemistry
      Numerical Mathematics
      Atomic and Molecular Physics and Spectroscopy
      Plasma Physics and Magnetohydrodynamics

Distribution Statement : APPROVED FOR PUBLIC RELEASE