Theoretical rotation-vibration spectroscopy of {\it cis}- and {\it trans}-diphosphene (P$_2$H$_2$) and the deuterated species P$_2$HD

Alec Owens; Sergei N. Yurchenko

doi:10.1063/1.5092767

paper

Theoretical rotation-vibration spectroscopy of {\it cis}- and {\it trans}-diphosphene (P $_{2}$ H $_{2}$ ) and the deuterated species P $_{2}$ HD

arXiv:1905.04990 · doi:10.1063/1.5092767

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 (P $_{2}$ H $_{2}$ ). The line lists have been generated using robust, first-principles methodologies based on newly computed, high-level \ai\ potential energy and dipole moment surfaces. Transitions are considered between states with energies up to $8000$ ~cm $^{- 1}$ and total angular momentum $J \leq 25$ . These are the first-ever line lists to be reported for P $_{2}$ H $_{2}$ and they should significantly facilitate future spectroscopic characterization of this system. The deuterated species \trans-P $_{2}$ HD and the effect of its dynamic dipole moment on the rovibrational spectrum is also discussed.

Theoretical rotation-vibration spectroscopy of {\it cis}- and {\it trans}-diphosphene (P $_{2}$ H $_{2}$ ) and the deuterated species P $_{2}$ HD

Abstract

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Theoretical rotation-vibration spectroscopy of {\it cis}- and {\it trans}-diphosphene (P2​H2​) and the deuterated species P2​HD

Abstract

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Cited by in corpus (5)

Theoretical rotation-vibration spectroscopy of {\it cis}- and {\it trans}-diphosphene (P $_{2}$ H $_{2}$ ) and the deuterated species P $_{2}$ HD