Accession Number : AD0685133

Title :   ELECTRONIC COMPUTER CALCULATIONS ON SIMPLE POLYATOMIC MOLECULES.

Descriptive Note : Final rept. 1 Mar 63-31 Dec 66,

Corporate Author : INDIANA UNIV BLOOMINGTON DEPT OF CHEMISTRY

Personal Author(s) : Shull,Harrison

Report Date : 1967

Pagination or Media Count : 13

Abstract : A summary is given of work which included three and four center integral algorithms; a mathematical study of the shape of H3(+); the excited states of Li H, BeH(+); a geminal computation on H202; and research on density matrices and natural orbitals.

Descriptors :   (*HYDROGEN COMPOUNDS, MOLECULAR ORBITALS), (*BERYLLIUM COMPOUNDS, MOLECULAR ORBITALS), (*HYDROGEN PEROXIDE, MOLECULAR ORBITALS), WAVE FUNCTIONS, POLYATOMIC MOLECULES, HYDRIDES

Subject Categories : Atomic and Molecular Physics and Spectroscopy

Distribution Statement : APPROVED FOR PUBLIC RELEASE