On the nature of the low-lying states of TiO

Charles W. Bauschlicher Jr.; Paul S. Bagus; Constance J. Nelin

doi:10.1016/0009-2614(83)87003-1

Chemical Physics Letters

Paper

21 Oct 1983

On the nature of the low-lying states of TiO

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Abstract

A series of CAS SCF calculations are used to describe the lowest states of TiO. TiO is described as having polarized double bonds involving the Ti 3d orbitals. The nature of the excited states is discussed. © 1983.

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Theoretical analysis of the vibrational shifts of CO chemisorbed on Pd(100)

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