Interactions of Hydrogen Molecules with Halogen-Containing Diatomics from Ab Initio Calculations: Spherical-Harmonics Representation and Characterization of the Intermolecular Potentials

For the prototypical diatomic-molecule–diatomic-molecule interactions H2–HX and H2–X2, where X = F, Cl, Br, quantum-chemical ab initio calculations are carried out on grids of the configuration space, which permit a spherical-harmonics representation of the potential energy surfaces (PESs). Dimer ge...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2016-07, Vol.120 (27), p.5315-5324
Hauptverfasser:	Albernaz, Alessandra F, Aquilanti, Vincenzo, Barreto, Patricia R. P, Caglioti, Concetta, Cruz, Ana Claudia P. S, Grossi, Gaia, Lombardi, Andrea, Palazzetti, Federico
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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