The rotational spectrum of Methylarsine
| Autor: | Jean Demaison, Natalja Vogt, Harald Møllendal, Roman A. Motiyenko, Laurent Margulès, Jean-Claude Guillemin, Vadim V. Ilyushin |
|---|---|
| Přispěvatelé: | Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 (PhLAM), Université de Lille-Centre National de la Recherche Scientifique (CNRS), Physique Moléculaire aux Interfaces (PMI), Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Université de Lille-Centre National de la Recherche Scientifique (CNRS), V.N. Karazin Kharkiv National University (KhNU), Lomonosov Moscow State University (MSU), University of Oslo (UiO), Institut des Sciences Chimiques de Rennes (ISCR), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Centre National d'Etudes Spatiales, CNESDr. Barbara Mez-Starck-Stiftung, Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA) |
| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: |
media_common.quotation_subject
010402 general chemistry 7. Clean energy 01 natural sciences Asymmetry Analytical Chemistry Inorganic Chemistry Ab initio quantum chemistry methods [CHIM]Chemical Sciences Hyperfine structure Torsional large amplitude motion Spectroscopy media_common Coupling Quadrupole hyperfine structure Spectrometer Microwave spectrum 010405 organic chemistry Chemistry Organic Chemistry Methylarsine 0104 chemical sciences Amplitude Excited state Quadrupole Atomic physics |
| Zdroj: | Journal of Molecular Structure Journal of Molecular Structure, 2020, 1213, pp.128037. ⟨10.1016/j.molstruc.2020.128037⟩ Journal of Molecular Structure, Elsevier, 2020, 1213, pp.128037. ⟨10.1016/j.molstruc.2020.128037⟩ |
| ISSN: | 0022-2860 |
| DOI: | 10.1016/j.molstruc.2020.128037⟩ |
| Popis: | The rotational spectrum of an organoarsenic compound, methylarsine, CH 3 AsH 2 , was studied in the frequency range 10–80 GHz using the Stark-modulated spectrometer in Oslo, and in the frequency range 150–660 GHz using the Lille spectrometer. The experimental work was augmented by high-level ab initio calculations. The analysis of large amplitude torsional motion in CH 3 AsH 2 was performed using the rho axis method and the RAM36 code modified to take into account the nuclear quadrupole hyperfine structure. The final fit used 48 parameters (including 3 parameters of quadrupole coupling) to give an overall unitless root-mean-square deviation of 0.92 for the dataset consisting of 2753, 991, and 414 transitions belonging, respectively, to the ground, first, and second excited torsional states. Compact grouping of rotational transitions due to the small asymmetry ( κ = - 0.9986 ), torsional splittings due to internal rotation of the CH 3 group, and relatively large hyperfine splittings due to a rather large value of the arsenic nuclear quadrupole moment ( χ a a = 35.4 MHz, χ c c = − 117.2 MHz, χ a c = 115.7 MHz) represent an interesting case of interplay of different splittings in a molecule with a rather strong coupling between internal and overall rotations ( ρ = 0.413 ). |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect