Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

8-1998

Journal or Book Title

Journal of Physical Chemistry A

Volume

102

Issue

35

First Page

6967

Last Page

6972

DOI

10.1021/jp9818176

Abstract

Ab initio electronic structure calculations are reported for TiH2O and TiH3OH, the simplest prototypical molecules containing TiO and Ti−O bonds, respectively, with particular focus on the unimolecular decomposition mechanisms of TiH3OH and the isomerization of TiH2O. The equilibrium structures in the ground and lowest excited states and the potential energy surfaces for various unimolecular decomposition reactions are investigated, with the effects of electron correlation included. At the highest levels of theory (multiconfigurational wave functions augmented by second-order perturbation theory), singlet TiH2O is predicted to be the global minimum on its potential energy surface, and TiH3OH is predicted to be stable to unimolecular decomposition.

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry A 102 (1998): 6967, doi:10.1021/jp9818176. Copyright 1998 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

Share

COinS