%0 Journal Article
%T On the inclusion of a diagonal Born-Oppenheimer correction in the reduced dimensional treatment of the H$_2$O–para-H$_2$ complex
%+ Laboratoire Univers et Particules de Montpellier (LUPM)
%+ Institut de Planétologie et d'Astrophysique de Grenoble (IPAG)
%A Scribano, Yohann
%A Faure, Alexandre
%< avec comité de lecture
%Z LUPM:17-009
%@ 0021-9606
%J Journal of Chemical Physics
%I American Institute of Physics
%V 146
%P 226102
%8 2017-06-09
%D 2017
%R 10.1063/1.4986074
%Z Physics [physics]/Quantum Physics [quant-ph]
%Z Physics [physics]/Physics [physics]/Atomic and Molecular Clusters [physics.atm-clus]
%Z Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]
%Z Physics [physics]/Physics [physics]/Computational Physics [physics.comp-ph]Journal articles
%X 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.
%G English
%L hal-01540490
%U https://hal.science/hal-01540490
%~ IN2P3
%~ INSU
%~ UNIV-SAVOIE
%~ UGA
%~ CNRS
%~ INPG
%~ IRSTEA
%~ CNES
%~ OSUG
%~ LUPM
%~ IPAG
%~ AGREENIUM
%~ UNIV-MONTPELLIER
%~ LUPM_AS
%~ INRAE
%~ UGA-COMUE
%~ USMB-COMUE
%~ UM-2015-2021