Convergence of multipole expanded intermolecular interaction energies for Gaussian-type-function and Slater-type-function basis sets

被引:3
作者
Jansen, G [1 ]
机构
[1] Univ Dusseldorf, Inst Theoret Chem, D-40225 Dusseldorf, Germany
关键词
polarization series; Gaussian-type and Slater-type functions elementary charge distributions; overlap multipole moments;
D O I
10.1007/s002140000178
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
It is shown that the multipole expansion of each order of the polarization series converges for large enough intermolecular distances when finite basis sets of Gaussian or Slater-type functions are used to approximate molecular response properties. Convergence of the multipole expansion for each order of the polarization series does not imply convergence of the polarization series itself. A corresponding convergence condition is extracted from the general perturbation theory in a finite-dimensional space and is applied to the H + H+ problem.
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页码:499 / 506
页数:8
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