Static polarizability surfaces of the van der Waals complex CH4-N2.
作者： Mikhail A. Buldakov , Victor N. Cherepanov , Yulia N. Kalugina , Natalia Zvereva-Loëte , Vincent Boudon
DOI: 10.1063/1.3385317
关键词: Atomic physics 、 Van der Waals strain 、 van der Waals force 、 Polarizability 、 Ab initio quantum chemistry methods 、 Chemistry 、 Intermolecular force 、 Van der Waals surface 、 Van der Waals radius 、 Ab initio
摘要: The static polarizability surfaces of the van der Waals complex CH4–N2 have been calculated for a broad range intermolecular separations and configurations in approximation rigid interacting molecules. calculations carried out at CCSD(T) MP2 levels theory using aug-cc-pVTZ basis set with BSSE correction within framework classical long-range multipolar induction dispersion interactions. It was shown that results analytical are good agreement ab initio polarizabilities outer part well on potential surface. Ab tensor invariants being most stable were out. change due to deformation CH4 N2 monomers formation estimated. In approach polariz...
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