The CO–Ne van der Waals complex: ab initio intermolecular potential energy, interaction induced electric dipole moment and polarizability surfaces, and second virial coefficients

文献情報

出版日 2009-08-20

DOI 10.1039/B905806K

インパクトファクター 3.676

著者

Angelika Baranowska, Berta Fernández, Antonio Rizzo, Branislav Jansík

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要旨

The intermolecular potential energy, interaction induced electric dipole moment and polarizability surfaces of the CO–Ne van der Waals complex are calculated using coupled cluster methods and the d-aug-cc-pVTZ basis set extended with a set of 3s3p2d1f1g midbond functions placed in the middle of the van der Waals bond. After fitting the interaction properties to appropriate analytical functions the surfaces are further used in semiclassical calculations of the pressure, the dielectric and the refractivity second virial coefficients of the system. The interaction potential energy surface has a single minimum (−49.9952 cm−1), which corresponds to R = 3.383 Å and θ = 79.4°. The computed dielectric second virial coefficient Bε≈−0.27 cm6 mol−2 around the room temperature.

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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