Diffusion Monte Carlo evaluation of disiloxane linearisation barrier

The disiloxane molecule is a prime example of silicate compounds containing the Si-O-Si bridge. The molecule is of significant interest within the field of quantum chemistry, owing to the difficulty in theoretically predicting its properties. Herein, the linearisation barrier of disiloxane is invest...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2022-02, Vol.24 (6), p.3761-3769
Hauptverfasser:	Hanindriyo, Adie Tri, Yadav, Amit Kumar Singh, Ichibha, Tom, Maezono, Ryo, Nakano, Kousuke, Hongo, Kenta
Format:	Artikel
Sprache:	eng
Schlagworte:	Density functional theory Diffusion barriers INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY Linearization Quantum chemistry Silicon compounds
Online-Zugang:	Volltext
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