Long range intermolecular interactions between the alkali diatomics Na2, K2, and NaK

被引：12

作者：

Zemke, Warren T. ^{[1
]}

Byrd, Jason N. ^{[2
]}

Michels, H. Harvey ^{[2
]}

Montgomery, John A., Jr. ^{[2
]}

Stwalley, William C. ^{[2
]}

机构：

[1] Wartburg Coll, Dept Chem, Waverly, IA 50677 USA

[2] Univ Connecticut, Dept Phys, Storrs, CT 06269 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2010年 / 132卷 / 24期

基金：

美国国家科学基金会;

关键词：

STATIC DIPOLE POLARIZABILITIES; DISPERSION COEFFICIENTS; GROUND-STATE; MULTIPOLE POLARIZABILITIES; EXCHANGE ENERGY; BASIS-SETS; METAL; DIMERS; ATOMS; POTENTIALS;

D O I：

10.1063/1.3454656

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：

Long range interactions between the ground state alkali diatomics Na-2-Na-2, K-2-K-2, Na-2-K-2, and NaK-NaK are examined. Interaction energies are first determined from ab initio calculations at the coupled-cluster with singles, doubles, and perturbative triples [CCSD(T)] level of theory, including counterpoise corrections. Long range energies calculated from diatomic molecular properties (polarizabilities and dipole and quadrupole moments) are then compared with the ab initio energies. A simple asymptotic model potential E-LR=E-elec+ E-disp+ E-ind is shown to accurately represent the intermolecular interactions for these systems at long range. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3454656]

引用

页数：5

共 47 条

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[2]

[Anonymous], 1979, Molecular Spectra and Molecular Siructure: IV. Constants of Diatomic Molecules

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