NATURAL EXPANSION OF EXACT WAVE FUNCTIONS. II. THE HYDROGEN MOLECULE GROUND STATE

Abstract

The Kolos and Roothaan wave function for H2 has been analyzed into natural orbitals. It was found that the first natural orbital is nearly the SCF function. The first four natural orbitals provide a good description of the molecule and give a total energy of -1.169884 Hartrees. Beyond the first four terms, the natural expansion becomes more slowly convergent. (Author)

Document Details

Document Type
Technical Report
Publication Date
Jul 03, 1962
Accession Number
AD0283426

Entities

People

  • Ernest R. Davidson
  • Leon L. Jones

Organizations

  • Johns Hopkins University Applied Physics Laboratory

Tags

DTIC Thesaurus Topics

  • Ground State
  • Hydrogen
  • Molecules
  • Wave Functions

Readers

  • Atmospheric Science / Meteorology, specifically Wind Wave Turbulence.
  • Quantum Chemistry

Technology Areas

  • Space