NASA Logo

NTRS

NTRS - NASA Technical Reports Server

Back to Results
On 3d bonding in the transition metal trimers - The electronic structure of equilateral triangle Ca3, Sc3, Sc3(+), and Ti3(+)It is pointed out that transition metals and transition metal (TM) compounds are currently of considerable interest because of their relevance to catalysis and to materials science problems such as hydrogen embrittlement and crack propagation in metals. The present paper is concerned with complete active space Self-Consistent Field (SCF) externally contracted configuration interaction (CASSCF/CCI) calculations for the low-lying states of Sc3 and Sc3(+). A comparison is conducted regarding the bonding in the Ca3, Sc3, and Cu3 molecules. This comparison makes it possible to predict general trends for the TM trimers. Attention is given to the qualitative features of the bonding in the TM trimers, the basis sets and other technical details of the calculations, the calculated results for Sc3 and Sc3(+), and conclusions from this work.
Document ID
19860032931
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Walch, S. P.
(Eloret Institute Sunnyvale, CA, United States)
Bauschlicher, C. W., Jr.
(NASA Ames Research Center Moffett Field, CA, United States)
Date Acquired
August 12, 2013
Publication Date
December 1, 1985
Publication Information
Publication: Journal of Chemical Physics
Volume: 83
ISSN: 0021-9606
Subject Category
Inorganic And Physical Chemistry
Accession Number
86A17669
Funding Number(s)
CONTRACT_GRANT: NCC2-296
Distribution Limits
Public
Copyright
Other

Available Downloads

There are no available downloads for this record.
No Preview Available