A variationally computed room temperature line list for AsH3
文献信息
Phillip A. Coles, Sergei N. Yurchenko, Richard P. Kovacich, James Hobby, Jonathan Tennyson
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.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.













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