Noble gas broadening calculation for fundamental bands of H₂S

Issue title: Atomic and molecular nonlinear optics: Theory, Experiment and Computation A homage to the pioneering work of Stanisław Kielich (1925-1993)

Guest editors: G. Maroulis, T. Bancewicz, B. Champagne and A.D. Buckingham

Article type: Research Article

Authors: Starikov, Vitaly Ivanovich^{; *}

Affiliations: Tomsk State University of Control Systems and Radioelectronics, Tomsk, 634050, Russia

Correspondence: [*] Corresponding author. E-mail: [email protected].

Abstract: The results of calculations of He-, Ne-, Ar-, Kr-, and Xe- broadening coefficients of ν1, ν 2 and ν3 ro-vibrational lines of H2S molecule are presented and discussed. The calculations were performed in the framework of the Robert-Bonamy method, in which the exact trajectory model was incorporated. Parameters of the interaction potentials, chosen in the form of atom-atom potentials, were optimized to give the best agreement with the existing experimental data. With the exception of the some data the agreement between the calculated and experimentally measured broadening coefficients γ is satisfactory for the ν1 and ν3 bands of H2S for all collisional partners. The measured strong J-dependence of helium broadening in the ν2 band did not appear in the calculation. Besides, it was found that an interaction potential for H2S- He system is ambiguously determined. The optimal set of the parameters for H2S- He interaction potential was used in the calculation of the helium broadening coefficients for the ν1 band of H2S (J ⩽ 15, 100 K ⩽ T ⩽ 1000K) and then for their analytical representation.

Keywords: Noble gas broadening, H₂S, intermolecular potential, semi-classical impact method, analytical formula for half-widths

DOI: 10.3233/JCM-2010-0346

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 10, no. 3-6, pp. 599-608, 2010