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- On the inclusion of a diagonal Born-Oppenheimer correction in the reduced dimensional treatment of the H2O–para-H2 complex doi link

Auteur(s): Scribano Y.(Corresp.), Faure Alexandre

(Article) Publié: Journal Of Chemical Physics, vol. 146 p.226102 (2017)


Ref HAL: hal-01540490_v1
DOI: 10.1063/1.4986074
Exporter : BibTex | endNote
Résumé:

The bound-states of the H2O-para-H2 complex are computed using an adiabatic approximation which includes a diagonal Born-Oppenheimer correction (DBOC). Calculations are performed using the high-accuracy potential energy surface of Valiron et al. [J. Chem. Phys. 129, 134306 (2008). A good agreement is found between the DBOC calculations and 5D ‘exact' calculations, with a significant improvement of the standard adiabatic-hindered-rotor (AHR) approximation.