Title
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.
Copyright Owner
American Chemical Society
Copyright Date
1995
Language
en
File Format
application/pdf
Recommended Citation
Webb, Simon Paul and Gordon, Mark S., "The Dimerization of TiH4" (1995). Chemistry Publications. 276.
https://lib.dr.iastate.edu/chem_pubs/276
Comments
Reprinted (adapted) with permission from Journal of the American Chemical Society 117 (1995): 7195, doi:10.1021/ja00132a020. Copyright 1995 American Chemical Society