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.
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页码：355 / 361
页数：7
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