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On the low-lying states of tin

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
100
Issue
6
Identifiers
DOI: 10.1016/0009-2614(83)87419-3

Abstract

Abstract A series of CAS SCF and multi-reference Cl calculations are used to describe the lowest states of TiN. The bonding in all states is described as a triple bond involving the Ti 3d orbitals. The system has some ionic character as seen from both population analysis and dipole moment. The origins of the excited states are discussed.

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