Issue 6, 2022

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 investigated using a fixed-node diffusion Monte Carlo (FNDMC) approach, which is one of the most reliable ab initio methods in accounting for the electronic correlation. Calculations utilizing the density functional theory (DFT) and the coupled cluster method with single and double substitutions, including noniterative triples (CCSD(T)) are carried out alongside FNDMC for comparison. It is concluded that FNDMC successfully predicts the disiloxane linearisation barrier and does not depend on the completeness of the basis-set as much as DFT or CCSD(T), thus establishing its suitability.

Graphical abstract: Diffusion Monte Carlo evaluation of disiloxane linearisation barrier

Supplementary files

Article information

Article type
05 Apr 2021
17 Dec 2021
First published
11 Jan 2022
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2022,24, 3761-3769

Diffusion Monte Carlo evaluation of disiloxane linearisation barrier

A. T. Hanindriyo, A. K. S. Yadav, T. Ichibha, R. Maezono, K. Nakano and K. Hongo, Phys. Chem. Chem. Phys., 2022, 24, 3761 DOI: 10.1039/D1CP01471D

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

Read more about how to correctly acknowledge RSC content.

Social activity