2019/05/13 by Alec Owens, Sergei N. Yurchenko · 12 citations
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Angular momentum #Deuterium #Dipole #Infrared #Line (geometry) #Molecular Spectroscopy and Structure #Molecular spectroscopy and chirality #Moment (physics) #Rotational spectroscopy #Rotational–vibrational spectroscopy #Spectroscopy #astro-ph.EP #physics.chem-ph
paper · pdf · doi:10.1063/1.5092767
published in The Journal of Chemical Physics 150(19), 194308 (American Institute of Physics)
arxiv created 2019/05/13 · openalex created_date 2019/05/16 · openalex publication_date 2019/05/21 · arxiv updated 2019/06/05 · openalex updated_date 2026/08/05
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.