Computational study of the Rovibrational Spectrum of H₂O-HF
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Authors
Viglaska, Dominika
Wang, Xiao-Gang
Carrington, Tucker
Tew, David
Date
2021-12-21
Type
journal article
Language
en
Keyword
Alternative Title
Abstract
In this paper we report rovibrational energy levels, transition frequencies, and intensities computed for H2O-HF using a new ab initio potential energy surface and compare with available experimental data. We use the rigid monomer approximation. A G4 symmetry-adapted Lanczos algorithm and an uncoupled product basis are employed. The rovibrational levels are computed up to J = 4. The new analytic 9-D potential is ↑t to 39771 counterpoise corrected CCSD(T)(F12*)/augcc- pVTZ energies and reduces to the sum of uncoupled H2O and HF potentials in the dissociation limit. On the new potential better agreement with experiment is obtained by re-assigning the R(1) transitions of two vibrational states.
Description
This preprint is also available at ChemRxiv. Cambridge: Cambridge Open Engage; 2021 via DOI: 10.26434/chemrxiv-2021-jx18v.
Citation
VIGLASKA D, Wang X-G, CARRINGTON T, Tew D. Computational study of the rovibrational spectrum of H2O-HF. ChemRxiv. Cambridge: Cambridge Open Engage; 2021; This content is a preprint and has not been peer-reviewed.