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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Fixed-Node Diffusion Quantum Monte Carlo Method on Dissociation Energies and Their Trends for R-X Bonds (R = Me, Et, i-Pr, t-Bu)
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Fixed-Node Diffusion Quantum Monte Carlo Method on Dissociation Energies and Their Trends for R-X Bonds (R = Me, Et, i-Pr, t-Bu)

机译：固定节点扩散量子蒙特卡罗在解离能的方法及其R-X键的趋势（R = ME，ET，I-PR，T-BU）

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摘要

Achieving both bond dissociation energies (BDEs) and their trends for the R-X bonds with R = Me, Et, i-Pr, and t-Bu reliably is nontrivial. Density functional theory (DFT) methods with traditional exchange-correlation functionals usually have large error on both the BDEs and their trends. The M06-2X functional gives rise to reliable BDEs, but the relative BDEs are determined not as accurately. More demanding approaches such as some double-hybrid functionals, for example, G4 and CCSD(T), are generally required to achieve the BDEs and their trends reliably. The fixed-node diffusion quantum Monte Carlo method (FN-DMC) is employed to calculated BDEs of these R-X bonds with X = H, CH3, OCH3, OH, and F in this work. The single Slater-Jastrow wave function is adopted as trial wave function, and pseudopotentials (PPs) developed for quantum Monte Carlo calculations are chosen. Error of these PPs is modest in wave function methods, while it is more pronounced in DFT calculations. Our results show that accuracy of BDEs with FN-DMC is similar to that of M06-2X and G4, and trends in BDEs are calculated more reliably than M06-2X. Both BDEs and trends in BDEs of these bonds are reproduced reasonably with FN-DMC. FN-DMC using PPs can thus be applied to BDEs and their trends of similar chemical bonds in larger molecules reliably and provide valuable information on properties of these molecules.
机译：实现债券解离能量（BDES）及其对R = ME，ET，I-PR和T-BU的R-X键的趋势是不可能的。具有传统交换功能的密度函数理论（DFT）方法通常对BDES及其趋势进行大量错误。 M06-2X功能导致可靠的BDE，但相对BDE不确定地确定。通常需要更苛刻的方法，例如一些双混合功能，例如G4和CCSD（T），以可靠地实现BDES及其趋势。固定节点扩散量子蒙特卡罗方法（FN-DMC）用于计算这些R-X键的BDE与X = H，CH3，OCH3，OH和F在该工作中。采用单个Slater-Jastow波函数作为试验波函数，选择为量子蒙特卡罗计算开发的假软件（PPS）。这些PPS的错误在波函数方法中是适度的，而DFT计算则更加明显。我们的结果表明，具有FN-DMC的BDE的准确性类似于M06-2X和G4的BDE，并且BDE的趋势比M06-2X更可靠地计算。这些键的BDES的BDE和趋势都与FN-DMC合理再现。因此，使用PPS可以可靠地应用于使用PPS的BDES及其在较大分子中类似化学键的趋势，并提供有关这些分子的性质的有价值的信息。

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