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Author Mattar, S. M. ♦ Hamilton, W. D.
Sponsorship USDOE
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword CHEMISTRY ♦ SCANDIUM COMPOUNDS ♦ ELECTRONIC STRUCTURE ♦ NICKEL COMPOUNDS ♦ ELECTRON SPIN RESONANCE ♦ CHEMICAL BONDS ♦ MOLECULAR STRUCTURE ♦ LCAO METHOD ♦ MATHEMATICAL MODELS
Abstract A set of LDF-LCAO computations that take into account electron-electron exchange and correlation are used to investigate the structure, bonding and spectroscopic properties of the five lowest states (X{sup 2}{Sigma}{sup +}, A{sup 2}{Sigma}{sup +}, A{sup {prime}2}II, B{sup {prime}2}II, A{sup {prime}{prime}2} {Delta}) of ScNi. Both compact and extended one-particle Gaussian basis sets are employed in the calculations. The {sup 2}{Sigma}{sup +} ground state arises from the 13{delta}{sup {dagger}}5{pi}{sub x}{sup 2}5{pi}{sub y}{sup 2}1{delta}{sub x}{sup 2}-y{sup 2}1{delta}{sub xy}{sup 2} electronic configuration and is the same as that predicted by EPR spectroscopy. In both studies, the unpaired electron is suggested to reside mainly on the scandium atom, and the computed Sc s-character is in agreement with that determined from the experimental hyperfine splittings. A detailed description of the bonding and the valence one-electron molecular orbitals is presented. The {omega}{sub e}, {omega}{sub 3}x{sub e}, B{sub e}, {Phi}{sub e}, {alpha}{sub e}, B{sub e} spectroscopic constants, {mu}(R){vert_bar}{sub Re} and its derivatives are also computed for the five states. Vertical excitation energy computations predict that the experimental B{sup {prime}2}II state observed recently has the 12{sigma}{sup 2}5{pi}{sub x}{sup 2}5{pi}{sub y}{sup 2}7{pi}{sub x}{sup 1}1{delta}{sub x}{sup 2}-y{sup 2}{sup 2}1{delta}{sub xy}{sup 2} electronic configuration. 51 refs., 8 figs., 3 tabs.
ISSN 00223654
Educational Use Research
Learning Resource Type Article
Publisher Date 1992-10-15
Publisher Place United States
Journal Journal of Physical Chemistry
Volume Number 96
Issue Number 21


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