dc.creator Nesbet, R. K. en_US dc.date.accessioned 2006-06-15T12:46:42Z dc.date.available 2006-06-15T12:46:42Z dc.date.issued 1956 en_US dc.identifier 1956-B-6 en_US dc.identifier.uri http://hdl.handle.net/1811/7460 dc.description $^{*}$The research reported in this document was supported jointly by the Army, Navy, and Air Force under contract with Massachusetts Institute of Technology."" en_US dc.description Author Institution: Lincoln Laboratory, Massachusetts Institute of Technology en_US dc.description.abstract An electronic wave function can be approximated near one nucleus in a molecule by expanding in terms of analytic orbitals centered on that nucleus. This expansion cannot be expected to be of practical value beyond the nearest neighbor nuclei to the center of expansion. However, it is possible to obtain reliable mean values of certain ""local"" operators which heavily weigh the electronic density in the vicinity of the center of expansion. The mean value of an operator localized at one of several inequivalent nuclei can be calculated from a one-center wave function obtained independently for that particular nucleus. Calculations on the isoelectronic systems $He_{2}$, Lill, and Be will be described. Ground state energy curves for LiH and $He_{2}$ have been obtained by integrating mean values of ""local"" operators, parametric derivitives of the electronic Hamiltonian, calculated by the one-center method. en_US dc.format.extent 96080 bytes dc.format.mimetype image/jpeg dc.language.iso English en_US dc.publisher Ohio State University en_US dc.title MOLECULAR CALCULATIONS BY A ONE-CENTER $METHOD^{*}$ en_US dc.type article en_US
﻿

### Files in this item

Items in Knowledge Bank are protected by copyright, with all rights reserved, unless otherwise indicated.