Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

7-1995

Journal or Book Title

Journal of the American Chemical Society

Volume

117

Issue

27

First Page

7195

Last Page

7201

DOI

10.1021/ja00132a020

Abstract

Ab initio electronic structure calculations using a triple-' plus polarization basis set, second-order perturbation theory, and coupled cluster theory show the dimerization of Ti& to be kinetically and thermodynamically very favorable. Six minima have been found on the potential energy surface of ThH8 : two with double hydrogen bridges and four with triple hydrogen bridges. This potential energy surface is very flat suggesting rapid interconversion between these isomers is possible. The large thermodynamic driving force for dimerization (up to -46.1 kcal/mol on the classical surface) is attributed to both electrostatic effects and the electron deficiency of titanium.

Comments

Reprinted (adapted) with permission from Journal of the American Chemical Society 117 (1995): 7195, doi:10.1021/ja00132a020. Copyright 1995 American Chemical Society

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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