On the inclusion of a diagonal Born-Oppenheimer correction in the reduced dimensional treatment of the H$_2$O–para-H$_2$ complex

Yohann Scribano (1) , Alexandre Faure (2)

1 LUPM - Laboratoire Univers et Particules de Montpellier
2 IPAG - Institut de Planétologie et d'Astrophysique de Grenoble

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.

Domaines: Physique Quantique [quant-ph]; Agrégats Moléculaires et Atomiques [physics.atm-clus]; Chimie-Physique [physics.chem-ph]; Physique Numérique [physics.comp-ph]

Yohann Scribano, Alexandre Faure. On the inclusion of a diagonal Born-Oppenheimer correction in the reduced dimensional treatment of the H$_2$O–para-H$_2$ complex. Journal of Chemical Physics, 2017, 146, pp.226102. ⟨10.1063/1.4986074⟩. ⟨hal-01540490⟩