The anionic complex Cl-center dot center dot center dot HCCH: Results of large-scale coupled cluster calculations

2002 | journal article. A publication with affiliation to the University of Göttingen.

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​Botschwina, Peter, and Rainer B. Oswald. "The anionic complex Cl-center dot center dot center dot HCCH: Results of large-scale coupled cluster calculations​." ​The Journal of Chemical Physics ​117, no. 10 (2002): ​4800​-4802​. ​https://doi.org/10.1063/1.1497643.

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Authors
Botschwina, Peter; Oswald, Rainer B.
Abstract
On the basis of large-scale coupled-cluster calculations the dissociation energy of the complex Cl-. HCCH is predicted to be D-0=3600 cm(-1), with an uncertainty of the order of 1%. The ground state rotational constant is obtained to be 2053 (10) MHz and the wave number of the hydrogen-bonded CH stretching vibration is 2877+/-10 cm(-1). Anharmonicity constants for the stretching vibrations are discussed in comparison with those calculated earlier for Br-. HCCH and I-. HCCH.
Issue Date
2002
Status
published
Publisher
Amer Inst Physics
Journal
The Journal of Chemical Physics 
ISSN
0021-9606

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