Computational study of the rovibrational spectrum of (OCS)2 |
| |
Authors: | Brown James Wang Xiao-Gang Dawes Richard Carrington Tucker |
| |
Institution: | Department of Physics, Engineering Physics, and Astronomy, Queen's University, Kingston, Ontario K7L 3N6, Canada. 9jhb3@queensu.ca |
| |
Abstract: | 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). |
| |
Keywords: | |
本文献已被 PubMed 等数据库收录! |
|