LOCAL ENERGIES INTEGRAL HELLMANN-FEYNMAN METHOD AND PARTITIONING HAMILTONIAN

被引:10
作者
LOWE, JP
MAZZIOTTI, A
机构
[1] Department of Chemistry, Pennsylvania State University, University Park, PA
关键词
D O I
10.1063/1.1668728
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
The connection between local-energy functions and the integral Hellmann-Feynman (IHF) method is discussed. Richardson and Pack's method of partitioning the Hamiltonian is related to local energies and their numerical results are rationalized. It is shown that local-energy concepts can be useful in choosing the best from among the many possible IHF calculations for a process. IHF calculations already in the literature are analyzed from this standpoint. Calculations on HeH+ are reported which indicate that the IHF method may be particularly useful for shorter one-center expansions.
引用
收藏
页码:877 / +
页数:1
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