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Computational Study of the Rovibrational Spectrum of (OCS)2
Journal of Chemical Physics
  • James Corgan Brown
  • Xiao-Gang Wang
  • Richard Dawes, Missouri University of Science and Technology
  • Tucker Carrington, Jr.
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 and Phrases
  • Basis sets,
  • Computational studies,
  • Coupled-cluster calculations,
  • Intermolecular potential energy surfaces,
  • Interpolating moving least squares,
  • Lanczos algorithm,
  • Line strength,
  • Non-polar,
  • Rotational constants,
  • Rovibrational spectrum,
  • Rovibrational transitions,
  • Potential energy surfaces,
  • Quantum chemistry,
  • Schrodinger equation,
  • Isomers
Document Type
Article - Journal
Document Version
File Type
© 2012 American Institute of Physics (AIP), All rights reserved.
Publication Date
Citation Information
James Corgan Brown, Xiao-Gang Wang, Richard Dawes and Tucker Carrington. "Computational Study of the Rovibrational Spectrum of (OCS)2" Journal of Chemical Physics Vol. 136 Iss. 13 (2012) ISSN: 0021-9606
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