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

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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Soumis le : vendredi 16 juin 2017 - 13:44:18
Dernière modification le : dimanche 18 juin 2017 - 01:02:50

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Yohann Scribano, Alexandre Faure. On the inclusion of a diagonal Born-Oppenheimer correction in the reduced dimensional treatment of the H2O–para-H2 complex. Journal of Chemical Physics, American Institute of Physics, 2017, 146, pp.226102. <10.1063/1.4986074>. <hal-01540490>

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