期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 33, 期 3, 页码 319-330出版社
WILEY
DOI: 10.1002/jcc.21981
关键词
ab initio calculations; potential energy surface; dipole moment surface; ethylene dimer; vibrational frequencies
资金
- SpecMo GdR (CNRS) [3152]
- GENCI-[CCRT/CINES/IDRIS] [2010-[i2010086316]]
- Dynasty Foundation
- Pole de Sciences Planetaires of Bourgogne Franche-Comte
- Centre de Calcul de l'Universite de Bourgogne
- SKIF-Cyberia (Tomsk State University)
The interaction potential energy and the interaction-induced dipole moment surfaces of the van der Waals C2H4-C2H4 complex has been calculated for a broad range of intermolecular separations and configurations in the approximation of rigid interacting molecules. The calculations have been carried out using high-level ab initio theory with the aug-cc-pVTZ basis set and within the framework of the analytical description of long-range interactions between ethylene molecules. Binding energy for the most stable configuration of the C2H4-C2H4 complex was calculated at the CCSD(T)/CBS level of theory. The harmonic fundamental vibrational frequencies for this complex were calculated at the MP2 level of theory. (C) 2011 Wiley Periodicals, Inc. J Comput Chem, 2012
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据