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 $structures^{a b}$. The complex $[F\ldots H\ldots CCH]^{-}$ is most strongly bound extremely anharmonic. A comparative discussion of various spectroscopic properties is given.

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$^{a}$P. Botschwina, T. Dutoi, M. Mladenovi\'c, Rainer Oswald, S. Schmatz and H. Stoll, Faraday Discuss., in press. $^{b}$P. 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