Issue 6, 2019

A variationally computed room temperature line list for AsH3

Abstract

Calculations are reported on the rotation–vibration energy levels of the arsine molecule with associated transition intensities. A potential energy surface (PES) obtained from ab initio electronic structure calculations is refined to experimental data, and the resulting energy levels display sub-wavenumber accuracy for all reliably known J = 0 term values under 6500 cm−1. After a small empirical adjustment of the band centres, our calculated (J = 1–6) rovibrational states reproduce 578 experimentally derived energies with a root-mean-square error of 0.122 cm−1. Absolute line intensities are computed using the refined PES and a new dipole moment surface (DMS) for transitions between states with energies up to 10 500 cm−1 and rotational quantum number J = 30. The computed DMS reproduces experimental line intensities to within 10% uncertainty for the ν1 and ν3 bands. Furthermore, our calculated absorption cross-sections display good agreement with the main absorption features recorded in the Pacific Northwest National Laboratory (PNNL) for the complete range of 600–6500 cm−1.

Graphical abstract: A variationally computed room temperature line list for AsH3

Supplementary files

Article information

Article type
Paper
Submitted
17 Nov 2018
Accepted
09 Jan 2019
First published
14 Jan 2019
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2019,21, 3264-3277

A variationally computed room temperature line list for AsH3

P. A. Coles, S. N. Yurchenko, R. P. Kovacich, J. Hobby and J. Tennyson, Phys. Chem. Chem. Phys., 2019, 21, 3264 DOI: 10.1039/C8CP07110A

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