Diffusion Monte Carlo evaluation of disiloxane linearisation barrier-Reference-Cited by-同舟云学术

Diffusion Monte Carlo evaluation of disiloxane linearisation barrier

Published:2022 Issue:6 Volume:24 Page:3761-3769
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Hanindriyo Adie Tri¹^ORCID,Yadav Amit Kumar Singh²^ORCID,Ichibha Tom³^ORCID,Maezono Ryo⁴^ORCID,Nakano Kousuke⁴⁵^ORCID,Hongo Kenta⁶^ORCID

Affiliation:

1. School of Materials Science, JAIST, Asahidai 1-1, Nomi, Ishikawa, 923-1292, Japan

2. Department of Electrical Engineering, Indian Institute of Technology Gandhinagar, Palaj 382355, Gujarat, India

3. Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA

4. School of Information Science, JAIST, Asahidai 1-1, Nomi, Ishikawa, 923-1292, Japan

5. Scuola Internazionale Superiore di Studi Avanzati (SISSA), via Bonomea, 265-34136 Trieste, Italy

6. Research Center for Advanced Computing Infrastructure, JAIST, Asahidai 1-1, Nomi, Ishikawa 923-1292, Japan

Abstract

This work investigates the linearisation barrier of disiloxane using the fixed node diffusion Monte Carlo (FNDMC) method. The basis-set independence of FNDMC relative to other theoretical methods is valuable in studying Si–O–Si bonds.

Funder

RIKEN

Japan Society for the Promotion of Science

Air Force Office of Scientific Research

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D1CP01471D

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