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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Nonlinear Optical Properties of Threefold Coordinated Paramagnetic Si Centers: An ab Initio Time-Dependent Hartree-Fock Study on SiH_3 Radical
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Nonlinear Optical Properties of Threefold Coordinated Paramagnetic Si Centers: An ab Initio Time-Dependent Hartree-Fock Study on SiH_3 Radical

机译：三重配位顺磁性硅中心的非线性光学性质：SiH_3自由基从头算随时间的Hartree-Fock研究

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摘要

Static and dynamic (hyper)polarizabilities of SiH_3 radical have been calculated by ab initio time-dependent unrestricted Hartree-Fock method with the use of a double-ζ plus polarization basis set. In order to examine the effect of a Si dangling bond on the polarizabilities, calculations have also been performed on the diamagnetic SiH_4 molecule using the same method and the basis set. A comparison of the polarizabilities of the two systems reveals that a dangling bond at the Si atom causes only a minor change in the value of polarizability, α. However, a Si-dangling bond in the case of SiH_3 distorts the symmetry in the charge distribution in such a way that the dipole moment, μ, and the first-hyperpolarizability coefficient, β, become nonzero. The calculations also reveal that the contributions of the α-spin electrons and β-spin electrons to (hyper)-polarizabilities of the SiH_3 radical substantially differ from each other. The magnitude of hyperpolarizability coefficient is found to be determined by the contributions from different spins.
机译：SiH_3自由基的静态和动态（超）极化率已通过使用双ζ加极化基础集从头开始随时间变化的无限制Hartree-Fock方法进行了计算。为了检查Si悬挂键对极化率的影响，还使用相同的方法和基础对反磁性SiH_4分子进行了计算。两种系统的极化率的比较表明，Si原子上的悬空键仅引起极化率α的微小变化。然而，在SiH_3的情况下，硅悬挂键使电荷分布的对称性失真，使得偶极矩μ和第一超极化率系数β变为非零。该计算还揭示了α-自旋电子和β-自旋电子对SiH_3基团的（超）极化率的贡献基本上彼此不同。发现超极化系数的大小取决于不同自旋的贡献。

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