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On the inclusion of a diagonal Born-Oppenheimer correction in the reduced dimensional treatment of the H$_2$O–para-H$_2$ complex
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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 and Alexandre Faure
The Journal of Chemical Physics, Vol.146
09/06/2017

Abstract

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.
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