Predicted bound states and microwave spectrum of N2-He van der Waals complexes

被引：1

作者：

Li, Hui ^{[1
]}

Le Roy, Robert J. ^{[1
]}

McCourt, Frederick R. W. ^{[1
]}

机构：

[1] Univ Waterloo, Dept Chem, Waterloo, ON N2L 3G1, Canada

来源：

JOURNAL OF CHEMICAL PHYSICS | 2009年 / 130卷 / 24期

关键词：

ab initio calculations; coupled cluster calculations; intermolecular forces; isoelectronic series; microwave spectra; potential energy surfaces; quasimolecules; rotational states; van der Waals forces; POTENTIAL-ENERGY SURFACE; DIFFERENTIAL CROSS-SECTIONS; HE-CO; INTERMOLECULAR POTENTIALS; TRIATOMIC-MOLECULES; INFRARED-SPECTRUM; GAS COMPLEXES; AB-INITIO; SCATTERING; HE-N2;

D O I：

10.1063/1.3157776

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Numerical calculations show that four modern potential energy surfaces for N-2-He all support 18 bound intermolecular states for the homonuclear isotopologues N-14,14(2)-He-4 and N-15,15(2)-He-4, and 12 (or 13, for one surface) truly bound states for N-14,15(2)-He. This contradicts a recent statement [Patel , J. Chem. Phys. 119, 909 (2003)] that one of these surfaces supports no bound states, and it yields predictions for 27 allowed pure rotational transitions among the truly bound states of the homonuclear isotopologues of this complex.

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页数：7

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