Basis set convergence on static electric dipole polarizability calculations of alkali-metal clusters

De Souza F.A.L.; Jorge F.E.

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Basis set convergence on static electric dipole polarizability calculations of alkali-metal clusters

机译：碱金属团簇静电偶极极化率计算的基集收敛

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A hierarchical sequence of all-electron segmented contracted basis sets of double, triple and quadruple zeta valence qualities plus polarization functions augmented with diffuse functions for the atoms from H to Ar was constructed. A systematic study of basis sets required to obtain reliable and accurate values of static dipole polarizabilities of lithium and sodium clusters (n = 2, 4, 6 and 8) at their optimized equilibrium geometries is reported. Three methods are examined: Hartree-Fock (HF), second-order Mfller-Plesset perturbation theory (MP2), and density functional theory (DFT). By direct calculations or by fitting the directly calculated values through one extrapolation scheme, estimates of the HF, MP2 and DFT complete basis set limits were obtained. Comparison with experimental and theoretical data reported previously in the literature is done.

机译：构造了一个全电子分段的收缩基组的序列，该基组具有双价，三价和四价zeta价态质量以及极化函数，该极化函数具有从H到Ar的原子的扩散函数。报告了对在最佳平衡几何条件下获得锂和钠簇（n = 2、4、6和8）的静态偶极极化率的可靠和准确值所需的基础集的系统研究。研究了三种方法：Hartree-Fock（HF），二阶Mfller-Plesset微扰理论（MP2）和密度泛函理论（DFT）。通过直接计算或通过一种外推方案拟合直接计算的值，可以获得HF，MP2和DFT完整基准集限值的估计值。与先前文献中报道的实验和理论数据进行了比较。

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《Journal of the Brazilian Chemical Society》 |2013年第8期|共9页
作者
De Souza F.A.L.; Jorge F.E.;
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正文语种 eng
中图分类 54;
关键词
AXZP basis sets; CBS limit estimates; DFT; Geometry and electric dipole polarizability; Lithium and sodium clusters; MP2 calculations;

机译：AXZP基集;CBS极限估计;DFT;几何形状和电偶极极化率;锂和钠簇;MP2计算;

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1. Basis set convergence on static electric dipole polarizability calculations of alkali-metal clusters [J] . Fábio A. L. De Souza, Francisco E. Jorge Journal of the Brazilian Chemical Society . 2013,第8期

机译：碱金属团簇静电偶极极化率计算的基集收敛
2. Basis set and electron correlation effects in all-electron ab initio calculations of the static dipole polarizability of small cadmium selenide clusters, (CdSe)(n), n=1,2,3,4 [J] . Karamanis P, Maroulis G, Pouchan C Chemical Physics: A Journal Devoted to Experimental and Theoretical Research Involving Problems of Both a Chemical and Physical Nature . 2006,第1期

机译：小硒化镉团簇（CdSe）（n），n = 1,2,3,4的静态偶极极化率全电子从头算的基集和电子相关效应
3. Relativistic many-body calculations of energy levels, hyperfine constants, electric-dipole matrix elements, and static polarizabilities for alkali-metal atoms [J] . Safronova MS., Derevianko A., Johnson WR. Physical Review, A. Atomic, molecular, and optical physics . 1999,第6期

机译：碱金属原子能级，超精细常数，电偶极子矩阵元素和静态极化率的相对论多体计算
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. Exploration of basis set issues for calculation of intermolecular interactions and density functional theory calculations of vanadium oxide clusters and their reactions with sulfur dioxide [D] . Jakubikova, Elena 2007

机译：探索钒氧化物簇及其与二氧化硫反应的分子间相互作用计算和密度泛函理论计算的基集问题
6. Quantum mechanical static dipole polarizabilities in the QM7b and AlphaML showcase databases [O] . Yang Yang, Ka Un Lao, David M. Wilkins, 2019

机译：QM7b和AlphaML展示数据库中的量子力学静态偶极极化率
7. Relativistic many-body calculations of energy levels, hyperfine constants, electric-dipole matrix elements and static polarizabilities for alkali-metal atoms [O] . Safronova, M S, Johnson, W R, Derevianko, S A 1999

机译：碱金属原子能级，超精细常数，电偶极子矩阵元素和静态极化率的相对论多体计算

Basis set convergence on static electric dipole polarizability calculations of alkali-metal clusters

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