论文标题
dialoxane线性屏障的扩散蒙特卡洛评估
Diffusion Monte Carlo evaluation of disiloxane linearization barrier
论文作者
论文摘要
脱氧烷分子是含有Si-O-SI桥的硅酸盐化合物的一个典型例子。由于理论上预测其性质的困难，该分子在量子化学领域内具有重要意义。在此，使用固定节点扩散蒙特卡洛（FNDMC）方法研究了曲硅烷的线性化屏障，该方法目前是对电子相关性的说明中最可靠的{\ it it It It It It It It It It It It It It It It It Itio}方法。利用密度函数理论（DFT）和具有单一和双重取代的耦合群集方法（包括非素程三元组（CCSD（t）））的计算是与FNDMC一起进行的。两个基集的家族用于调查disiloxane线性障碍 - 邓宁的相关基础基集CC-PV $ x $ z（$ x = $ d，t，t和q）及其核心价值相关的对应物，cc-pcv $ x $ z。可以得出结论，FNDMC成功预测了脱氧烷线性化屏障，并且不依赖于基集的完整性与DFT或CCSD（T）一样多，从而确立了其适用性。
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 - Dunning's 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.
