摘要
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.
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.
基金
This work was supported by the National Natural Science Foundation of China (Grant Nos. 29892162 and 20173036).
