Show simple item record

dc.creatorRichardson, J. W.en_US
dc.date.accessioned2006-06-15T13:04:29Z
dc.date.available2006-06-15T13:04:29Z
dc.date.issued1960en_US
dc.identifier1960-B-3en_US
dc.identifier.urihttp://hdl.handle.net/1811/7919
dc.description$^{*}$This work was supported by a grant from the National Science Foundation. $^{\dagger}$ Present address: Department of Chemistry, Purdue University, Lafayette, Indiana.en_US
dc.descriptionAuthor Institution: Laboratory of Molecular Structure and Spectra, Department of Physics, The University of Chicagoen_US
dc.description.abstract“Self-consistent-field energies and wave functions have been computed for the ground state of $N_{2}$ and, at the same internuclear distance, for $N_{2}{^{+}}$ and excited states of $N_{2}$ belonging to the configuration $1 \pi_{u})^{8} 1 \pi_{g})^{1}$ The expanded basis set used includes the following Slater-type orbital functions centered at each nucleus $1s(\zeta^{\prime}^{\prime}), 2s(\zeta), 2s^{\prime}(\zeta^{\prime}), 2p\sigma(\zeta^{\prime}), 2p\sigma^{\prime}(\zeta), 2p\pi(\zeta)$ and $2p \pi^{\prime}(\zeta^{\prime})$ with $\zeta^{\prime}^{\prime}=6.6645, \zeta=1.46$ and $\zeta^{\prime}=2.44$. This increased flexibility in the valence-shell orbitals leads to a 5.7 ev improvement in the calculated total energy over the conventional LCAO wave function using the Slater AOs and a 4.1 ev improvement over the function in which the orbital exponents have been varied to minimize the energy. The calculations reveal rather large deformations of the atomic orbitals in the process of bond formation. An analysis of the wave functions for the various states and comparisons with experimental data are presented.”en_US
dc.format.extent98141 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleDOUBLE-$\zeta$; SCF MOLECULAR ORBITALS FOR THE GROUND AND SOME EXCITED STATES OF $N_{2}{^{*}}$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