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An ab initio study of the structure and stability of Cl− · HOCl anionic complex

✍ Scribed by Joseph S. Francisco

Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
419 KB
Volume
260
Category
Article
ISSN
0009-2614

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✦ Synopsis

We report the results of an ab initio study of CI-. HOCI complexes. Structures and harmonic vibrational frequencies are determined using second-order Moller-Plesset perturbation theory and coupled-cluster methods. Two conformer S are found to be stable minima for the CI--HOCI complex. The minimum energy conformation corresponds to chlorine ion domplexing through the hydrogen of HOC1. The calculated binding energy (including zero-point energy correction) is predicted to be 23.4 ± 2 kcal mol -1.

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