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On the low-lying states of TiNA series of CAS SCF and multi-reference CI 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.
Document ID
19840037735
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
doi:10.1016/0009-2614(83)87419-3
Authors
Bauschlicher, C. W., Jr. (NASA Ames Research Center Moffett Field, CA, United States)
Date Acquired
August 12, 2013
Publication Date
September 30, 1983
Publication Information
Publication: Chemical Physics Letters
Volume: 100
ISSN: 0009-2614
Subject Category
Inorganic And Physical Chemistry
Accession Number
84A20522
Distribution Limits
Public
Copyright
Other

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