Accession Number : AD0742308

Title :   Calculation of the Electronic Structure of Atoms and Molecules.

Descriptive Note : Final rept.,

Corporate Author : STANFORD RESEARCH INST MENLO PARK CALIF

Personal Author(s) : Peltzer,Christian P.

Report Date : 12 APR 1972

Pagination or Media Count : 16

Abstract : The report covers the first year of a continuing program to develop practical computational methods for calculating the electronic structure of atoms and molecules. Programs have been written and tested on 4- and 6- electron systems for calculating the second-order generalized density operator (gdo) of any atom. Knowledge of this second-order gdo is exactly equivalent to knowing the full wave function for any one- or two-electron observable. With a very limited set of basis functions (4s and 2p orbitals) 70% of the correlation energy of Be has been recovered. Furthermore, a major simplification in the N-fermion representability conditions derived earlier has been obtained. (Author)

Descriptors :   (*MOLECULAR ORBITALS, COMPUTER PROGRAMMING), (*ATOMIC ORBITALS, COMPUTER PROGRAMMING), WAVE FUNCTIONS, ELECTRON DENSITY, BERYLLIUM

Subject Categories : Atomic and Molecular Physics and Spectroscopy

Distribution Statement : APPROVED FOR PUBLIC RELEASE