The dipole moment surface for hydrogen sulfide H2S

ExoMol molecular line lists - XVI: The rotation-vibration spectrum of hot H$_2$S

“…The integrated variational intensity of the 010-000 band is about 17% larger than that estimated from HITRAN. This is in agreement with tests for J ≤ 5 made previously by Azzam et al (2015).…”

“…First, in order to compare spectra in detail, full assignments are required for the transitions and this is not the case for the calculated transitions using Dvr3d. Second, our dipole study (Azzam et al 2015) showed that agreement between our calculations and experimentally measured transitions is much better than with transitions which are the result of (effective Hamiltonian) predictions. As a result, during the comparison, we distinguish between the experimental and predicted transitions.…”

“…Reproducing this behaviour ab initio therefore represents a considerable challenge. Ab initio DMS have been calculated for H2S by Senekowitsch et al (1989), by Cours, Tyuterev and co-workers (Cours et al 2002(Cours et al , 2000Henon et al 2003) and us (Azzam et al 2015).…”

“…In this work we use the ALYT2 DMS of Azzam et al (2015) which uses a CCSD(T)/aug-cc-pV(6+d)Z level of theory supplemented by a core-correlation/relativistic corrective surface obtained at the CCSD[T]/aug-cc-pCV5Z-DK level. The intensities computed with this surface agree to within 10 % when compared with directly measured experimental data.…”

“…The intensities computed with this surface agree to within 10 % when compared with directly measured experimental data. Further details can be found in Azzam et al (2015).…”