Density Functional Study of Li_nH_m Clusters. Electric Dipole Polarizabilities

P. Fuentealba; O. Reyes

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Density Functional Study of Li_nH_m Clusters. Electric Dipole Polarizabilities

机译：Li_nH_m团簇的密度泛函研究。电偶极极化率

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The dipole polarizability of a series of clusters of the type Li_nH_m has been calculated using density functional methods. The study of the trends in the mean polarizability and the anisotropy are explained in terms of the interplay between electronic and geometrical effects. The changes in the polarizability for different isomers of a given cluster as well as its variations when hydrogen atoms are added to a given cluster are also discussed. A very related quantity, the hardness, has also been calculated in the simple approximation of hardness equal to the energy gap. Their values are discussed in terms of the possible stability of the different clusters.

机译：Li_nH_m类型的一系列簇的偶极极化率已使用密度泛函方法进行了计算。用电子效应和几何效应之间的相互作用来解释平均极化率和各向异性趋势的研究。还讨论了给定簇的不同异构体的极化率的变化以及当氢原子添加到给定簇中时极化率的变化。一个非常相关的量，即硬度，也可以通过简单地近似等于能隙的硬度来计算。根据不同集群可能的稳定性来讨论它们的值。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |1999年第10期|共5页
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P. Fuentealba; O. Reyes;
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中图分类物理化学（理论化学）、化学物理学;
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1. Density Functional Study of Li_nH_m Clusters. Electric Dipole Polarizabilities [J] . P. Fuentealba, O. Reyes The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1999,第10期

机译：Li_nH_m团簇的密度泛函研究。电偶极极化率
2. On the performance of long-range-corrected density functional theory and reduced-size polarized LPol-n basis sets in computations of electric dipole (hyper)polarizabilities of π-conjugated molecules [J] . Baranowska-?a?czkowska A., Bartkowiak W., Góra R.W., Journal of Computational Chemistry: Organic, Inorganic, Physical, Biological . 2013,第9a10期

机译：π-共轭分子的电偶极（超）极化率计算中长距离校正密度泛函理论和尺寸减小的极化LPol-n基集的性能
3. Time-dependent density functional theory for resonant properties: resonance enhanced Raman scattering from the complex electric-dipole polarizability [J] . Abdelsalam Mohammed, Hans Agren, Patrick Norman Physical chemistry chemical physics: PCCP . 2009,第22期

机译：共振特性的时变密度泛函理论：复杂电偶极子极化率的共振增强拉曼散射
4. A Comparison of Density Functional Theory and Coupled Cluster Methods for the Calculation of Electric Dipole Polarizability Gradients of Methane [C] . Ivana Paidarova, Stephan P. A. Sauer International Conference of Computational Methods in Sciences and Engineering . 2014

机译：甲烷电偶极极化梯度计算密度函数理论与耦合簇方法的比较
5. Density functional studies of the stability of clusters. [D] . Clayborne, P. A. 2009

机译：簇稳定性的密度泛函研究。
6. Numerical Study on the Partitioning of the Molecular Polarizability into Fluctuating Charge and Induced Atomic Dipole Contributions [O] . Ye Mei, Andrew C. Simmonett, Frank C. Pickard IV, -1

机译：分子极化率划分为波动电荷和感应原子偶极贡献的数值研究
7. Study of self-interaction errors in density functional predictions of dipole polarizabilities and ionization energies of water clusters using Perdew–Zunger and locally scaled self-interaction corrected methods [O] . Sharmin Akter, Yoh Yamamoto, Carlos M. Diaz, 2020

机译：利用普通Zunger和局部缩放自相互作用校正方法研究偶极偏振力密度函数预测和水簇电离能的自相互作用误差研究

Density Functional Study of Li_nH_m Clusters. Electric Dipole Polarizabilities

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