Show simple item record

dc.creatorNesbet, R. K.en_US
dc.date.accessioned2006-06-15T12:46:42Z
dc.date.available2006-06-15T12:46:42Z
dc.date.issued1956en_US
dc.identifier1956-B-6en_US
dc.identifier.urihttp://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.descriptionAuthor Institution: Lincoln Laboratory, Massachusetts Institute of Technologyen_US
dc.description.abstractAn 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.extent96080 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleMOLECULAR CALCULATIONS BY A ONE-CENTER $METHOD^{*}$en_US
dc.typearticleen_US


Files in this item

Thumbnail

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

This item appears in the following Collection(s)

Show simple item record