✦ LIBER ✦

A full-CI study of the energetics of the reaction F + H2 → HF+H

✍ Scribed by Peter J. Knowles; Klaus Stark; Hans-Joachim Werner

Book ID: 103029925
Publisher: Elsevier Science
Year: 1991
Tongue: English
Weight: 536 KB
Volume: 185
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(91)80259-z

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✦ Synopsis

Benchmark full configuration interactlon calculations are reported for the barrier and exothermicity of the reaction FtH*+HFt H. All nine valence electrons are correlated in a triple zetat polarization basis set. The FCI barrier height is very close to that obtained using large scale multireference CI with the Davidson correction in the same orbital basis set, and lends support to a value for the collinear barrier of 1.93 kcal mol-', obtained with the same MRCI tQ calculation in an extended orbital basis set. The MRCI t Q in the extended basis set predicts a classical barrier of 1.53 kcal mol-' at a non-linear geometry.

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