Molecular and Electronic Structure of TiH2

Date
1995-05-01
Authors
Kudo, Takako
Gordon, Mark
Gordon, Mark
Major Professor
Advisor
Committee Member
Journal Title
Journal ISSN
Volume Title
Publisher
Altmetrics
Authors
Research Projects
Organizational Units
Chemistry
Organizational Unit
Journal Issue
Series
Department
Chemistry
Abstract

Ab initio electronic structure calculations using correlated wave functions have been performed to investigate the structure and energetics of TiH2 in its low‐lying electronic states. Several triplet states have been found to lie very close to each other in energy (within 5 kcal/mol) and nearly 1 eV below the lowest singlet state. The lowest quintet states appear to be considerably higher in energy. The ground state of TiH2 is found to be bent 3 B 1 in C 2v symmetry, with the 3 A 1 state lying only 1 kcal/mol higher in energy. The lowest singlet state, 1 A 1, is found to be slightly bent, but with a very flat potential energy surface. The Ti–H bond in all TiH2 electronic states is predicted to be strongly polarized Ti+H. The use of state‐averaged multiconfigurational self‐consistent field wave functions is essential to obtain a consistent picture of all electronic states of interest.

Comments

The following article appeared in Journal of Chemical Physics 102 (1995): 6806 and may be found at http://dx.doi.org/10.1063/1.469152.

Description
Keywords
Citation
DOI
Collections