Interactions in Open-Shell Clusters:  Ab Initio Study of Pre-reactive Complex O(3P) + HCl

Van der Waals interactions between the ground-state triplet O(3P) atom and the closed-shell HCl molecule are investigated in the pre-reactive region. Three adiabatic (two of A‘ ‘ symmetry and one of A‘ symmetry) and four non-relativistic diabatic potential energy surfaces are obtained by combining a...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2005-12, Vol.109 (50), p.11484-11494
Hauptverfasser:	Rode, Joanna E, Klos, Jacek, Rajchel, Lukasz, Szczesniak, Malgorzata M, Chalasinski, Grzegorz, Buchachenko, Alexei A
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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