Calculations of the static polarizability and hyperpolarizability of the LiF molecule including vibrational contributions
Calculations of the static polarizability and hyperpolarizability of the LiF molecule including vibrational contributions
复制标题
计算 LiF 分子的静态极化率和超极化率，包括振动贡献
DOI：
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发表时间：
2002
期刊：
影响因子：
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通讯作者：
M. A. Castro
中科院分区：
文献类型：
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作者：
O. Andrade;O. A. Amaral;T. L. Fonseca;M. A. Castro
使用 Möller-Plesset 微扰理论和耦合簇方法计算了 LiF 分子的静态偶极矩、极化率和第一超极化率，包括振动校正。结果表明，以核弛豫项为主的振动校正对于极化率和超极化率的计算与电子贡献一样重要，并且电子相关效应在这些静态特性的电子贡献和振动贡献的计算中发挥着重要作用。
The static dipole moment, polarizability and first hyperpolarizability of the LiF molecule have been calculated, including vibrational corrections, using Möller—Plesset perturbation theory and coupled cluster methods. The results show that the vibrational corrections, dominated by the nuclear relaxation term, are as important for the calculations of the polarizability and hyperpolarizability as the electronic contribution, and that the electron correlation effects play an important role in the calculations of both electronic and vibrational contributions for these static properties.