Accession Number : AD0701127

Title :   QUANTUM THEORY OF ATOMS AND MOLECULES.

Descriptive Note : Final technical rept. Mar 68-Feb 69,

Corporate Author : SHEFFIELD UNIV (ENGLAND) DEPT OF CHEMISTRY

Personal Author(s) : McWeeny,R. ; Cook,D. B.

Report Date : MAR 1969

Pagination or Media Count : 38

Abstract : Wavefunction calculations on polyatomic molecules are fully reported. In this work a variety of approximation schemes have been exhaustively tested and compared, using a series of molecules including CH4, NH3, HCN, H2S, B2H6. The scheme finally adopted is capable of successfully predicting not only energies but also equilibrium configurations: d-orbitals have been included to admit applications to transition metal complexes and preliminary applications in this area are in progress. The multi-configuration self-consistent field (MC SCF) method was formulated and successfully implemented in high-precision calculations on LiH. The method of obtaining a solution of the MC SCF equations, in their most general form, is convergent and will be applied (with improved computing facilities) to larger polyatomic molecules. The computer program systems used in most of the calculations on polyatomic molecules was brought to a final form, suitable for use with computers of modest size, and are fully described. (Author)

Descriptors :   (*POLYATOMIC MOLECULES, *WAVE FUNCTIONS), (*MOLECULAR ORBITALS, POLYATOMIC MOLECULES), METHANE, AMMONIA, DIBORANES, COMPUTER PROGRAMMING, GREAT BRITAIN

Subject Categories : Atomic and Molecular Physics and Spectroscopy

Distribution Statement : APPROVED FOR PUBLIC RELEASE