Accession Number : AD0777189

Title :   New Theoretical Model for the Electronic Structures of Polyatomic Molecules and Complex Materials.

Descriptive Note : Final rept. 1 Feb 69-31 Dec 73,

Corporate Author : MASSACHUSETTS INST OF TECH CAMBRIDGE DEPT OF METALLURGY AND MATERIALS SCIENCE

Personal Author(s) : Johnson,Keith H.

Report Date : 15 FEB 1974

Pagination or Media Count : 45

Abstract : The development of the SCF-X alpha 'scattered-wave' method of calculating the electronic structures of polyatomic molecules and complex solids is described. Details of the theory and computational procedure are presented along with a comprehensive summary of applications. (Author)

Descriptors :   *Molecular orbitals, *Polyatomic molecules, Quantum theory, Molecular ions, Wave functions, Excitation, Electron transitions, Band theory of solids, Metal complexes

Subject Categories : Atomic and Molecular Physics and Spectroscopy

Distribution Statement : APPROVED FOR PUBLIC RELEASE