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Predissociation spectra of the 35Cl−(H2) complex and its isotopologue 35Cl−(D2)

Abstract : 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.
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https://hal-cnrs.archives-ouvertes.fr/hal-03044253
Contributor : Thierry Stoecklin <>
Submitted on : Wednesday, December 16, 2020 - 6:13:03 PM
Last modification on : Friday, December 18, 2020 - 3:11:20 AM

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Miguel Lara-Moreno, Philippe Halvick, Thierry Stoecklin. Predissociation spectra of the 35Cl−(H2) complex and its isotopologue 35Cl−(D2). Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2020, 22, pp.25552 - 25559. ⟨10.1039/d0cp05015f⟩. ⟨hal-03044253⟩

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