화학공학소재연구정보센터
Chemical Physics Letters, Vol.348, No.3-4, 223-234, 2001
An accurate isotopically invariant potential function of the hydrogen sulphide molecule
The potential function of the electronic ground state of the hydrogen sulphide molecule is obtained by the simultaneous fit of a very large sample of high-resolution vibration-rotation data. The use of an extensive set of more than 12000 experimental rovibrational transitions, corresponding to 4175 rovibrational states with J(max) = 15, K-a max = 15 for bands of 7 isotopomers ((H2S)-S-32, (H2S)-S-33, (H2S)-S-34, (D2S)-S-32, (D2S)-S-34, (HDS)-S-32, and (HDS)-S-34), allows improved calculations of 'local-mode states' and highly excited bending-rotational states. The root-mean-square (PMS) deviation of the rovibrational fit is 0.05 cm(-1). For the entire set of all 73 band centres of all isotopic species for which experimental data exists, the RMS deviation of the results of calculations with a single isotopic invariant potential function is 0.03 cm(-1).