Accession Number : AD0283426

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

Corporate Author : JOHNS HOPKINS UNIV SILVER SPRING MD APPLIED PHYSICS LAB

Personal Author(s) : DAVIDSON,ERNEST R. ; JONES,LEON L.

Report Date : 03 JUL 1962

Pagination or Media Count : 1

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)

Descriptors :   *ENERGY, *HYDROGEN, *MATHEMATICAL ANALYSIS, *MOLECULES, *WAVE ANALYSIS, ELECTRONS, EQUATIONS OF STATE, PHYSICAL CHEMISTRY

Distribution Statement : APPROVED FOR PUBLIC RELEASE