Owens, A;
Yurchenko, SN;
(2019)
Theoretical rotation-vibration spectroscopy of cis- and trans-diphosphene (P₂H₂) and the deuterated species P₂HD.
The Journal of Chemical Physics
, 150
(19)
, Article 194308. 10.1063/1.5092767.
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Abstract
Growing astronomical interest in phosphorous (P) chemistry is stimulating the search for new interstellar P-bearing molecules, a task requiring detailed knowledge of the microwave and infrared molecular spectrum. In this work, we present comprehensive rotation-vibration line lists of the cis- and trans-isomers of diphosphene (P₂H₂). The line lists have been generated using robust, first-principles methodologies based on newly computed, high-level ab initio potential energy and dipole moment surfaces. Transitions are considered between states with energies up to 8000 cm⁻¹ and total angular momentum J ≤ 25. These are the first-ever line lists to be reported for P₂H₂, and they should significantly facilitate future spectroscopic characterization of this system. The deuterated species trans-P₂HD and the effect of its dynamic dipole moment on the rovibrational spectrum are also discussed.
| Type: | Article |
|---|---|
| Title: | Theoretical rotation-vibration spectroscopy of cis- and trans-diphosphene (P₂H₂) and the deuterated species P₂HD |
| Location: | United States |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1063/1.5092767 |
| Publisher version: | https://doi.org/10.1063/1.5092767 |
| Language: | English |
| Additional information: | This version is the version of record. For information on re-use, please refer to the publisher’s terms and conditions. |
| Keywords: | Isomerism, Infrared spectroscopy, Ab initio electronic structure calculations, Rotational spectra, Rotational-vibrational spectroscopy, Spectroscopy, Potential energy surfaces |
| UCL classification: | UCL 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-pp.ucl.ac.uk/id/eprint/10075483 |
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