Analytical Methods using Slater-type Orbitals in Quantum Chemistry.

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.

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Document Details

Document Type
Technical Report
Publication Date
Oct 31, 1995
Accession Number
ADA302579

Entities

People

  • Babak Etemadi
  • Charles A. Weatherford
  • Herbert W. Jones

Organizations

  • Florida A&M University

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Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Abstracts
  • Accuracy
  • Chemistry
  • Computational Chemistry
  • Computational Chemistry Methods
  • Computational Science
  • Computer Programs
  • Computers
  • Coordinate Systems
  • Differential Equations
  • Electrons
  • Errors
  • Molecular Physics
  • Molecules
  • Partial Differential Equations
  • Quantum Chemistry
  • Quantum Numbers

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  • Chemistry

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