Predissociation spectra of the 35Cl‒(H2) complex and its isotopologue 35Cl‒(D2)
| Autor: | Miguel Lara-Moreno, Thierry Stoecklin, Philippe Halvick |
|---|---|
| Přispěvatelé: | Halvick, Philippe, Université de Bordeaux (UB), Institut des Sciences Moléculaires (ISM), Université Montesquieu - Bordeaux 4-Université Sciences et Technologies - Bordeaux 1-École Nationale Supérieure de Chimie et de Physique de Bordeaux (ENSCPB)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS) |
| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: |
[PHYS]Physics [physics]
Physics [SDU.ASTR]Sciences of the Universe [physics]/Astrophysics [astro-ph] 010304 chemical physics General Physics and Astronomy Ionic bonding Rotational–vibrational spectroscopy Quantum number 01 natural sciences Molecular physics Spectral line [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry [SDU]Sciences of the Universe [physics] [CHIM.OTHE] Chemical Sciences/Other 0103 physical sciences Bound state Potential energy surface Physics::Atomic and Molecular Clusters [CHIM]Chemical Sciences Isotopologue Physical and Theoretical Chemistry 010306 general physics [CHIM.OTHE]Chemical Sciences/Other Quantum ComputingMilieux_MISCELLANEOUS |
| Zdroj: | Physical Chemistry Chemical Physics Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2020 Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2020, 22, pp.25552-25559. ⟨10.1039/d0cp05015f⟩ Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2020, 22 (44), pp.25552-25559. ⟨10.1039/d0cp05015f⟩ |
| ISSN: | 1463-9076 1463-9084 |
| DOI: | 10.1039/d0cp05015f⟩ |
| Popis: | International audience; The predissociation spectra of the 35 Cl À (H 2) and 35 Cl À (D 2) complexes are determined within an accurate quantum approach and compared to those recently measured in an ionic trap at 8 K and 22 K. The calculations are performed using an existing three-dimensional potential energy surface. A variational approach is used for the accurate quantum calculations of the rovibrational bound states. Several methods are compared for the search and the characterization of the resonant states. A good agreement between the calculated and measured spectra is obtained, despite a slight shift to the red of the calculated spectra. The comparison shows that only the ortho or para contribution is observed in the measured 35 Cl À (H 2) or 35 Cl À (D 2) spectrum, respectively. Quantum numbers are assigned to the rovibrational resonant states. It demonstrates that the main features observed in the measured predissociation spectra correspond to a progression in the intermonomer vibrational stretching mode. |
| Databáze: | OpenAIRE |
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