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