Title : Assessment of the Effects of Anisotropic Interactions among Hydrogen Molecules and Their Isotopologues: A Diffusion Monte Carlo Investigation of Gas Phase and Adsorbed Clusters.

Pub. Date : 2017 Jul 6

PMID : 28616991






1 Functional Relationships(s)
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1 Despite the fact that the para-hydrogen molecule (p-H2) and its isotopomers (o-D2 and p-T2) are commonly modeled as spherical objects due to the large separation between rotational states, there may be situations (e.g. adsorption in pores and on surfaces) in which such an approximation neglects important degrees of freedom (i.e. the rotational ones) and introduces uncontrolled biases in the predicted properties. Hydrogen polyhomeotic homolog 2 Homo sapiens