Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

6-1995

Journal or Book Title

Journal of Physical Chemistry

Volume

99

Issue

23

First Page

9340

Last Page

9343

DOI

10.1021/j100023a007

Abstract

Electronic structure calculations, with a triple zeta plus polarization basis set and second-order perturbation theory, are used to predict the molecular and electronic structures for TiH3X compounds, with X = CH3, NH2, OH, SiH3, PHz, and SH. It is found that for the second-period substituents CH3, NHz, and OH the structures are similar to those of the corresponding silicon compounds. On the other hand, the S, P, and Si substituents show an increasing propensity to form bridging structures when an appropriate level of electron correlation is included in the geometry optimizations.

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry 99 (1995): 9340, doi:10.1021/j100023a007. Copyright 1995 American Chemical Society

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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