期刊
JOURNAL OF CHEMICAL PHYSICS
卷 136, 期 13, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3697679
关键词
-
资金
- Natural Sciences and Engineering Research Council of Canada
- Canadian Foundation for Innovation
In this paper, we report a new intermolecular potential energy surface and rovibrational transition frequencies and line strengths computed for the OCS dimer. The potential is made by fitting energies obtained from explicitly correlated coupled-cluster calculations and fit using an interpolating moving least squares method. The rovibrational Schroedinger equation is solved with a symmetry-adapted Lanczos algorithm and an uncoupled product basis set. All four intermolecular coordinates are included in the calculation. On the potential energy surface we find, previously unknown, cross-shaped isomers and also polar and non-polar isomers. The associated wavefunctions and energy levels are presented. To identify polar and cross states we use both calculations of line strengths and vibrational parent analysis. Calculated rotational constants differ from their experimental counterparts by less than 0.001 cm(-1). (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3697679]
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