Hartree-Fock-Roothaan calculations of dipolar polarizabilities for closed-shell atoms

被引：0

作者：

Malykhanov, YB

Pravosudov, RN

机构：

[1] M. E. Evseviev Mordovia State P., Saransk

来源：

JOURNAL OF STRUCTURAL CHEMISTRY | 2000年 / 41卷 / 03期

关键词：

Polarizability Calculation; Atomic Orbital; Perturbation Parameter; Dipolar Polarizability; Additional Basis;

D O I：

10.1007/BF02741991

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Methods are suggested for optimization of Slater type atomic orbitals in polarizability calculations of closed-shell atoms using "bound" perturbation theory (algebraic version of the Hartree-Fock method). The size and composition of the basis set of atomic orbitals providing the Hartree-Fock limit for perturbation parameters are considered. Dipolar polarizabilities are calculated for He, Be, Ne, and Mg atoms and their isoelectronic series.

引用

页码：355 / 361

页数：7

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