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Register a new userDiffusion Monte Carlo evaluation of disiloxane linearization barrier
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Adie Tri Hanindriyo
Publication date
2020
fields
Physics
and research's language is
English
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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 currently the most reliable {it ab initio} method in accounting for an 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. Two families of basis sets are used to investigate the disiloxane linearisation barrier - Dunnings correlation-consistent basis sets cc-pV$x$Z ($x = $ D, T, and Q) and their core-valence correlated counterparts, cc-pCV$x$Z. It is concluded that FNDMC successfully predicts the disiloxane linearisation barrier and does not depend on the completeness of the basis sets as much as DFT or CCSD(T), thus establishing its suitability.
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