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Variational analysis of HF dimer tunneling rotational spectra using an ab initio potential energy surface

Polyansky, OL; Ovsyannikov, RI; Tennyson, J; Belov, SP; Tretyakov, MY; Makhnev, VY; Zobov, NF; (2021) Variational analysis of HF dimer tunneling rotational spectra using an ab initio potential energy surface. Journal of Molecular Spectroscopy , 379 , Article 111481. 10.1016/j.jms.2021.111481.

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Abstract

A very accurate, (HF)2 potential energy surface (PES) due to Huang et al. (J. Chem. Phys., 150, 154302 (2019)) is used to calculate the energy levels of the HF dimer by solving the nuclear-motion Schrödinger equation using variational program WAVR4. Calculations on an extended range of rotational states show very good agreement with experimental data. In particular the known empirical rotational constants for the ground and some observed excited vibrational states are reproduced with an accuracy of about 50 MHz. This level of accuracy is shown to extend to higher excited inter-molecular vibrational states v and higher excited rotational quantum numbers . These calculations allow the assignment of 3 new J-branches in an HF dimer tunneling-rotation spectra recorded 30 years ago. These branches belong to excited = 4 state of the ground vibrational state, and = 0 states of excited inter-molecular vibrational states.

Type: Article
Title: Variational analysis of HF dimer tunneling rotational spectra using an ab initio potential energy surface
DOI: 10.1016/j.jms.2021.111481
Publisher version: https://doi.org/10.1016/j.jms.2021.111481
Language: English
Additional information: This version is the author accepted manuscript. For information on re-use, please refer to the publisher's terms and conditions.
Keywords: HF dimer; Tunneling-rotation-vibration spectra; Subterahertz experimental data; Variational calculations
UCL classification: UCL
UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy
URI: https://discovery.ucl.ac.uk/id/eprint/10131587
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