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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Origin of the Enhancement of the Second Hyperpolarizabilities of Metal-Carbon Bonds
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Origin of the Enhancement of the Second Hyperpolarizabilities of Metal-Carbon Bonds

机译：金属-碳键第二超极化作用增强的起源

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摘要

The spin-unrestricted coupled-cluster method was employed to investigate the origin of the second hyperpolarizabilities (gamma) in model systems involving metal carbon bonds with various bond lengths as a function of their diradical character (y) and charge transfer (CT). These systems exhibit unique features: (i) sigma electrons give the dominant contribution to gamma, (ii) the pi electrons contribution to gamma is negative, (iii) when the bond length increases, gamma exhibits two positive extrema, which are associated with the CT nature and the intermediate diradical character, respectively, (iv) and one negative extremum corresponding to intermediate CT and diradical character, and (v) in the bond stretching process, the maximum gamma amplitude per sigma bond is about 7 times larger than that per pi bond. These features are significantly different from those observed in pure organic systems.
机译：自旋无限制耦合簇方法用于研究模型系统中第二超极化率（γ）的起源，该系统涉及具有不同键长的金属碳键，其双自由基特征（y）和电荷转移（CT）为函数。这些系统具有独特的特征：（i）σ电子对伽玛起主要作用;（ii）pi电子对伽玛起负作用;（iii）当键长增加时，γ呈现两个正极值，与CT性质和中间双自由基特征（iv）和一个对应于中间CT和双自由基特征的负极值，以及（v）在键拉伸过程中，每个sigma键的最大伽马幅值大约是每个σ键的7倍pi键。这些特征与纯有机体系中观察到的特征明显不同。

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