CALCULATED SPECTROSCOPIC PROPERTIES FOR CLUSTER ANIONS OF TYPE $Hal^{-}\ldots HCCH$ (Hal: F, Cl, Br, and I)

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2001

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Ohio State University

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Large-scale coupled cluster calculations were carried out for the complexes formed by a halide anion and an acetylene molecule, all of which have linear equilibrium structuresab. The complex [F…H…CCH]− is most strongly bound extremely anharmonic. A comparative discussion of various spectroscopic properties is given.

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aP. Botschwina, T. Dutoi, M. Mladenovi'c, Rainer Oswald, S. Schmatz and H. Stoll, Faraday Discuss., in press. bP. Botschwina and H. Stoll, Phys. Chem. Chem. Phys., in press.


Author Institution: Universit""at G""ottingen; Institut f""ur Physikalische Chemie, Universit""at G""ottingen; Institut f""ur Physikalische Chemie, Universit""at Stuttgart

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http://hdl.handle.net/1811/20110

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Abstracts of OSU International Symposium on Molecular Spectroscopy 2000-2009