On the evaluation of the rigorous electrostatic potential/atomic energy relationship

被引:0
|
作者
Jalbout, Abraham F. [1 ,2 ,3 ]
机构
[1] Univ Nacl Autonoma Mexico, Inst Quim, Mexico City 04510, DF, Mexico
[2] Univ Arizona, NASA, Astrobiol Inst, Tucson, AZ 85721 USA
[3] Univ Arizona, Dept Chem, Tucson, AZ 85721 USA
来源
关键词
electrostatic potential; rigorous expressions; energies; DFT;
D O I
10.1142/S0219633607003386
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
A series of atomic energy formulas that relate atomic energies to the electrostatic potentials V-0 at nuclei are obtained by a series of polynomial and series fits of V0 versus nuclear charge (Z). Density functional and Hartree-Fock V-0 are used for a series of fits that involve an isoelectronic series of anions, cations, and neutral ground state atoms to approximate atomic energies. Comparisons to the exact energies were performed in order to demonstrate the efficacy of the rigorous expressions.
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页码:761 / 788
页数:28
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