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首页> 外文期刊>The Journal of Chemical Physics >Density functional calculations of molecular parity-violating effects withi the zeroth-order regular approximation
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Density functional calculations of molecular parity-violating effects withi the zeroth-order regular approximation

机译：零阶正则逼近的分子奇偶校验效应的密度泛函计算

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摘要

A (quasirelativistic) two-component density functional theory (DFT) approach to the computation of parity-violating energy differences between enantiomers is presented which is based on the zeroth-order regular approximation (ZORA).This approach is employed herein to compute parity-violating energy differences between several P and M conformations of dihydrogen dichalcogenides (H_2X_2 with X = O,S,Se,Te,Po),of which some compounds have recently been suggested as potential molecular candidates for the first experimental measurement of parity-violating effects in chiral molecules.The DFT ZORA results obtained in this work with "pure" density functionals are anticipated to deviate by well less than 1 % from data that would be computed within related (relativistic) four-component Dirac-Kohn-Sham-Coulomb schemes.In our implementation of the ZORA slightly larger relative deviations are expected for hybrid functionals,depending on the amount of "exact" exchange.For B3LYP (20% exact exchange) differences are estimated to amount to at most 3% in hydrogen peroxide,2% in disulfane,and 1% or less for the heavier homologs.Thus,the present two-component approach is expected to perform excellently when compared to four-component density functional schemes while being at the same time computationally more efficient.The ZORA approach will therefore be of particular interest for the prediction of parity-violating vibrational frequency shifts,for instance,in isotopomers of H_2Se_2 and H_2Te_2.
机译：提出了一种基于四阶正则逼近（ZORA）的（拟相对论性）两组分密度泛函理论（DFT）方法来计算对映异构体之间违反奇偶性的能量差。几个P和M构型的二氢二氢二硫化氢（H_2X_2，X = O，S，Se，Te，Po）之间的能级差异消失在这项工作中获得的具有“纯”密度泛函的DFT ZORA结果预计与相关（相对论）四组分Dirac-Kohn-Sham-Coulomb方案中计算出的数据相差不到1％。在我们的ZORA实现中，根据“精确”交换的数量，对于混合功能，预计会有较大的相对偏差。对于B3LYP（精确交换为20％）据估计，在过氧化氢中差异最多为3％，在二硫烷中差异最大为2％，对于较重的同系物，差异最大为1％或更少。因此，与四组分密度官能团相比，本两组分方法有望表现出色因此，ZORA方法对于预测违反奇偶性的振动频率偏移（例如，在H_2Se_2和H_2Te_2的同分异构体中）特别有意义。

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