Phys. Chem. Chem. Phys.
 2024
DOI: 10.1039/d3cp05145e
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PES and transport properties of the He⋯HBr complex from kinetic theory and molecular dynamics simulations

Fatemeh Aghababaei,
Ebrahim Nemati-Kande

Abstract: The intermolecular potential of the He…HBr van der Waals (vdW) complex was calculated using the ab-initio method at CCSD(T)/a5zBF level of theory, and expanded in terms of the orthogonal Legendre...

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