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The anionic complex Cl-center dot center dot center dot HCCH: Results of large-scale coupled cluster calculations
Botschwina, P. & Oswald, R. B. (2002)
The Journal of Chemical Physics, 117(10) pp. 4800-4802. DOI: https://doi.org/10.1063/1.1497643
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- Botschwina, Peter; Oswald, Rainer B.
- 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
- Amer Inst Physics
- The Journal of Chemical Physics