Chinese Science Bulletin

, Volume 47, Issue 8, pp 641–643 | Cite as

Statistical properties for the vibrational energy levels of OCS

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Abstract

A potential energy surface for the electronic ground state of carbonyl sulfide was optimized by using a self-consistent configuration-interaction method and involving the recently observed vibrational band origins up to 8000 cm−1. With the optimized potential, the vibrational energy levels of OCS up to 15000 cm−1 were computed using the discrete variable representation method and Lanczos algorithm. Approximately 480 vibrational energy levels were identified. The statistical investigation showed that the vibrational energy levels of OCS up to 15000 cm−1 are largely regular.

Keywords

OCS potential energy surface vibrational spectra statistical property 

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Copyright information

© Science in China Press 2002

Authors and Affiliations

  1. 1.Institute of Theoretical and Computational Chemistry, Department of ChemistryNanjing UniversityNanjingChina
  2. 2.Department of ChemistrySichuan UniversityChengduChina

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