Accession Number : AD0706875

Title :   ELECTRONIC STRUCTURE OF ORGANIC MOLECULES AND ORGANIC SEMICONDUCTORS.

Descriptive Note : Final rept. 1 Jul 67-31 Dec 69,

Corporate Author : NEW YORK UNIV N Y

Personal Author(s) : Moskowitz,Jules W.

Report Date : 31 DEC 1969

Pagination or Media Count : 51

Abstract : A powerful, flexible system of computer programs was developed for the computation of self-consistent-field wavefunctions for small polyatomic molecules in a gaussian basis. Accurate wavefunctions were computed for water, formaldehyde, and ethylene. A preliminary investigation of the electronic structure of an ethylene dimer in the exciton model was carried out. (Author)

Descriptors :   (*POLYATOMIC MOLECULES, *MOLECULAR ORBITALS), SEMICONDUCTORS, WATER, FORMALDEHYDE, ETHYLENES, EXCITONS, WAVE FUNCTIONS, COMPUTER PROGRAMMING

Subject Categories : Atomic and Molecular Physics and Spectroscopy

Distribution Statement : APPROVED FOR PUBLIC RELEASE