On the low-lying states of TiC

Bauschlicher, C. W., Jr.; Siegbahn, P. E. M.

The 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)

External Source(s)

doi:10.1016/0009-2614(84)80074-3

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

Distribution Limits

Public

Other

NTRS

NTRS - NASA Technical Reports Server