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