Adiabatic model for molecule-para H2 dynamics and spectroscopy

Abstract : The Time Independant Quantum Method is the reference for the calculations of cold molecule-molecule collisions. This close-coupling (CC) approach is commonly used in the cold chemistry and molecular astrophysics communities. However, the numerical cost of the CC-method increases significantly with the size of the target molecule and some new methods should be investigated. I will present the use of an adiabatic model (and its possible extension) in the context of the CC-method. I will present the results (inelastic cross sections and rate constants) for the water colliding with para-Hydrogen molecule. The internal rotational adiabatic decoupling scheme reduces dimensional dynamics from a 5D to a 3D problem and a good agreement is found between those two calcutaions. This adiabatic reduction of dimensionality seems very promising for scattering studies involving the excitation of a heavy target molecule by a light molecular projectile.
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https://hal.archives-ouvertes.fr/hal-01632345
Contributeur : Nicolas Clementin <>
Soumis le : vendredi 10 novembre 2017 - 09:46:02
Dernière modification le : samedi 11 novembre 2017 - 01:15:06

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  • HAL Id : hal-01632345, version 1

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Yohann Scribano, Alexandre Faure. Adiabatic model for molecule-para H2 dynamics and spectroscopy. International MCTDH Scool, Sep 2017, Orsay, France. 2017. 〈hal-01632345〉

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