Accession Number : AD0612483

Title :   THE CURRENT STATUS AND PROBLEMS OF THE CALCULATION OF ELECTRON SHELLS IN MOLECULES,

Corporate Author : AMERICAN METEOROLOGICAL SOCIETY BOSTON MASS

Personal Author(s) : Sokolov,N. D.

Report Date : NOV 1964

Pagination or Media Count : 41

Abstract : In this review of the present status of quantitative molecular calculations with computers, as well as semiquantitative and semi-empirical calculations of molecules, it is concluded that the main theoretical challenge in the development of quantitative calculations is to work out effective methods for including electron correlations. Such methods have been developed recently for atoms and for molecules without conjugated bonds, but have been applied to individual cases only and are entirely lacking for molecules with conjugated bonds. Evidently relevant theory should be developed along the lines of field quantumtheoretical methods and of various models. The second part of the paper is a review of semi-quantitative mathematical treatments of molecular and radical energies in ground and excited states, studies of molecular geometry, and calculations of weak interactions. (Author)

Descriptors :   (*MOLECULAR STRUCTURE, MATHEMATICAL ANALYSIS), (*ELECTRON TRANSITIONS, MOLECULAR STRUCTURE), CHEMICAL BONDS, COMPUTER PROGRAMMING, ATOMIC ORBITALS, CORRELATION TECHNIQUES, GROUND STATE, EXCITATION, FIELD THEORY, QUANTUM THEORY, USSR

Distribution Statement : APPROVED FOR PUBLIC RELEASE