dc.creator Richardson, J. W. en_US dc.date.accessioned 2006-06-15T13:04:29Z dc.date.available 2006-06-15T13:04:29Z dc.date.issued 1960 en_US dc.identifier 1960-B-3 en_US dc.identifier.uri http://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.description Author Institution: Laboratory of Molecular Structure and Spectra, Department of Physics, The University of Chicago en_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.extent 98141 bytes dc.format.mimetype image/jpeg dc.language.iso English en_US dc.publisher Ohio State University en_US dc.title DOUBLE-$\zeta$; SCF MOLECULAR ORBITALS FOR THE GROUND AND SOME EXCITED STATES OF $N_{2}{^{*}}$ en_US dc.type article en_US
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