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On the low-lying states of TiCThe ground and low-lying excited states of TiC are investigated using a CASSCF-externally contracted CI approach. The calculations yield a 3Sigma(+) ground state, but the 1Sigma(+) state is only 780/cm higher and cannot be ruled out. The low-lying states have some triple bond character. The nature of the bonding and origin of the states are discussed.
Document ID
19840046822
Document Type
Reprint (Version printed in journal)
Authors
Bauschlicher, C. W., Jr. (NASA Ames Research Center Moffett Field, CA, United States)
Siegbahn, P. E. M. (Stockholm, Universitet Stockholm, Sweden)
Date Acquired
August 12, 2013
Publication Date
February 10, 1984
Publication Information
Publication: Chemical Physics Letters
Volume: 104
ISSN: 0009-2614
Subject Category
SOLID-STATE PHYSICS
Distribution Limits
Public
Copyright
Other