Ab initio Molecular Dynamics Study of H2 Formation inside POSS Compounds. 2. The Effect of an Encapsulated Hydrogen Molecule

The mechanism and dynamics for the formation of a hydrogen molecule in the cavity of POSS (polyhedral oligomeric silsesquioxane) compounds have been investigated by ab initio molecular orbital and ab initio molecular dynamics (AIMD) methods. The host molecules are two POSS compounds, T8 ([HSiO1.5]8)...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2016-11, Vol.120 (43), p.8699-8715
Hauptverfasser:	Kudo, Takako, Taketsugu, Tetsuya, Gordon, Mark S
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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