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Title: Diffusion Monte Carlo evaluation of disiloxane linearisation barrier

Journal Article · · Physical Chemistry Chemical Physics. PCCP
DOI: https://doi.org/10.1039/d1cp01471d · OSTI ID:1844903
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [1]; ORCiD logo [4]; ORCiD logo [1]
  1. School of Materials Science, JAIST, Ishikawa (Japan)
  2. Indian Institute of Technology, Gandhinagar (India)
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  4. School of Materials Science, JAIST, Ishikawa (Japan); International School for Advanced Studies, Trieste (Italy)
+ Show Author Affiliations

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.

Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES); MEXT-KAKENHI; Air Force Office of Scientific Research (AFOSR); HPCI System Research; JSPS Overseas Research
Grant/Contract Number:
AC05-00OR22725
OSTI ID:
1844903
Journal Information:
Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 6 Vol. 24; ISSN 1463-9076
Publisher:
Royal Society of ChemistryCopyright Statement
Country of Publication:
United States
Language:
English

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