Simulation of the Rotational Sublevels of the Ground and the First Excited Vibrational States of H2S Using Resummation Methods

TL;DR

This paper models the rotational sublevels of H2S's vibrational states with high accuracy using resummation methods, comparing results with experimental data and existing databases.

Contribution

It introduces the use of generating function and Euler approaches to accurately model H2S rotational sublevels, improving upon previous variational calculations.

Findings

Achieved near-experimental accuracy in modeling rotational sublevels.

Identified discrepancies of up to 44 cm-1 with HITRAN 2016 data.

Provided extensive sets of calculated rotational energy levels.

Abstract

The rotational sublevels of the key (000) and (010) vibrational states of the H2S molecule were modeled with an accuracy close to experimental uncertainty using the generating function and Euler approaches. The predictive ability of the Hamiltonian parameters derived is tested against variational calculations. Comparison of transitions wavenumbers obtained from the presently calculated set of the H2S (000) and (010) energy levels with simulated (000)-(000), (010)-(010) transitions included in HITRAN 2016 database revealed a large discrepancy up to 44 cm-1. Large sets of accurate rotational sublevels of the (000) and (010) states are calculated.