The anionic complex Cl[sup -]... HCCH: Results of large-scale coupled cluster calculations

Botschwina, Peter; Oswald, Rainer
September 2002
Journal of Chemical Physics;9/8/2002, Vol. 117 Issue 10, p4800
Academic Journal
On the basis of large-scale coupled-cluster calculations the dissociation energy of the complex Cl[sup -]. ··· HCCH is predicted to be D[sub 0] =3600 cm[sup -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[sup -1]. Anharmonicity constants for the stretching vibrations are discussed in comparison with those calculated earlier for Br[sup -] ··· HCCH and I[sup -] ··· HCCH [P. Botschwina and H. Stoll, Phys. Chem. Chem. Phys. 3, 1965 (2001)].


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