H2O–HCN complex: A new potential energy surface and intermolecular rovibrational states from rigorous quantum calculations - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Physics Année : 2023

H2O–HCN complex: A new potential energy surface and intermolecular rovibrational states from rigorous quantum calculations

Résumé

In this work the H2O-HCN complex is quantitatively characterized in two ways. First, we report a new rigid-monomer 5D intermolecular potential energy surface (PES) for complex, calculated using symmetry-adapted perturbation theory based on density functional method. The PES 2833 ab initio points computed employing aug-cc-pVQZ basis set, utilizing autoPES code, which provides site-site analytical fit with long-range region given by theory. Next, present results of quantum calculations fully coupled rovibrational states total angular momentum J values 0, 1, and 2, performed PES. These rely bound-state methodology developed us recently applied to variety noncovalently bound binary molecular complexes. vibrationally averaged ground-state geometry determined from agrees very well that microwave spectroscopic measurements. addition, rotational transition frequencies, as B C constants ground state are excellent agreement experimental values. assignment vibrational surprisingly challenging. It turns out only excitations stretch mode can be assigned confidence. coupling among degrees freedom (DOFs) unusually strong, result most excited unassigned. On other hand, radial, DOFs weak, allowing straightforward excitation former.
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Dates et versions

hal-04302753 , version 1 (29-01-2024)

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Patricia Vindel-Zandbergen, Dariusz Kȩdziera, Michal Zoltowski, Jacek Kłos, Piotr Żuchowski, et al.. H2O–HCN complex: A new potential energy surface and intermolecular rovibrational states from rigorous quantum calculations. Journal of Chemical Physics, 2023, Journal of Chemical Physics, 159 (17), ⟨10.1063/5.0173751⟩. ⟨hal-04302753⟩
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