The hydrogen-bonded cluster anions Br−···HCCH and I−···HCCH: results of coupled cluster calculations

文献情報

出版日 2001-04-26

DOI 10.1039/B100549I

インパクトファクター 3.676

著者

Hermann Stoll

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要旨

Large-scale coupled cluster calculations at the CCSD(T) level of approximation have been carried out for the anionic complexes Br−···HCCH and I−···HCCH, both of which have a linear equilibrium structure. The equilibrium dissociation energies (De) are predicted to be 3126 and 2550 cm−1, respectively. Agreement with available experimental data, obtained through predissociation infrared spectroscopy, is very good. In addition, many predictions are made for spectroscopic properties of various isotopomers of the two species. Particular emphasis is given to the effects of vibrational anharmonicity, conveniently expressed by anharmonicity constants Xij and vibration–rotation coupling constants αr. Transition dipole moments were calculated for various stretching vibrational transitions.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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