Effective electronic-only Kohn–Sham equations for the muonic molecules†,Physical Chemistry Chemical Physics

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Effective electronic-only Kohn–Sham equations for the muonic molecules†
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2018-03-15 00:00:00 , DOI: 10.1039/c8cp00321a
Milad Rayka _{1,

2,

3,

4} , Mohammad Goli _{4,

5,

6,

7} , Shant Shahbazian _{1,

2,

3,

4}

Affiliation

A set of effective electronic-only Kohn–Sham (EKS) equations are derived for the muonic molecules (containing a positively charged muon), which are completely equivalent to the coupled electronic–muonic Kohn–Sham equations derived previously within the framework of the nuclear-electronic orbital density functional theory (NEO-DFT). The EKS equations contain effective non-coulombic external potentials depending on parameters describing the muon's vibration, which are optimized during the solution of the EKS equations making the muon's KS orbital reproducible. It is demonstrated that the EKS equations are derivable from a certain class of effective electronic Hamiltonians through applying the usual Hohenberg–Kohn theorems revealing a “duality” between the NEO-DFT and the effective electronic-only DFT methodologies. The EKS equations are computationally applied to a small set of muoniated organic radicals and it is demonstrated that a mean effective potential may be derived for this class of muonic species while an electronic basis set is also designed for the muon. These computational ingredients are then applied to muoniated ferrocenyl radicals, which had been previously detected experimentally through adding a muonium atom to ferrocene. In line with previous computational studies, from the six possible species, the staggered conformer, where the muon is attached to the exo position of the cyclopentadienyl ring, is deduced to be the most stable ferrocenyl radical.

中文翻译：

有效的仅电子的muonic分子的Kohn-Sham方程†

推导了一组有效的仅电子电子的Kohn-Sham（EKS）方程，用于胶子分子（包含带正电的介子），它完全等同于先前在核框架内推导的耦合电子-muonic Kohn-Sham方程。 -电子轨道密度泛函理论（NEO-DFT）。根据描述介子振动的参数，EKS方程包含有效的非库仑外部电势，这些参数在解决EKS方程的过程中得到了优化，从而可重现介子的KS轨道。通过应用通常的Hohenberg-Kohn定理，证明了NES-DFT和仅电子有效DFT方法之间的“对偶性”，从而证明EKS方程可从特定的有效电子哈密顿量类推导而来。EKS方程在计算上适用于一小部分muoniated有机基团，并证明可以为此类muonic物种推导平均有效电势，同时还为muon设计电子基础集。然后将这些计算成分应用于muuniated二茂铁基团，该基团先前已通过在二茂铁上添加mu原子进行了实验检测。与以前的计算研究相一致，有六个可能的物种是交错的构象异构体，其中的介子附着在然后将这些计算成分应用于muuniated二茂铁基团，该基团先前已通过在二茂铁上添加mu原子进行了实验检测。与以前的计算研究相一致，有六个可能的物种是交错的构象异构体，其中的介子附着在然后将这些计算成分应用于muuniated二茂铁基团，该基团先前已通过在二茂铁上添加mu原子进行了实验检测。与以前的计算研究相一致，有六个可能的物种是交错的构象异构体，其中的介子附着在推断环戊二烯基环的外位是最稳定的二茂铁基。

更新日期：2018-03-15

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