Benchmark calculations of first principles rotational and ro-vibrational line strenghts

Abstract

Benchmark first principles calculations of the pure rotational and ro-vibrational transition frequencies and line strengths are presented, using two independent program suites. Both sets of calculations were performed using the same potential energy and dipole surfaces. Our example calculations use recently calculated surfaces for H 2S which have been shown to give good agreement with experimental data. The results, which show perfect agreement for the energy levels, transition frequencies and line strengths, are used as an external check on the two program suites. It is suggested they could provide a standard with which other groups working in this field can compare their calculations.