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An ab Initio and AIM Study on the Molecular Structure and Stability of Small Cu x S y - Clusters

✍ Scribed by Ni, Boris; Kramer, James R.; Werstiuk, Nick H.

Book ID
126862262
Publisher
American Chemical Society
Year
2003
Tongue
English
Weight
142 KB
Volume
107
Category
Article
ISSN
1089-5639

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✍ Joseph S. Francisco πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 419 KB

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 en