Correlated wave functions for the ground and some excited states of the iron atom

被引：14
|
作者：
Buendía, E
Gálvez, FJ
Sarsa, A
机构：
[1] Univ Granada, Fac Ciencias, Dept Fis Moderna, E-18071 Granada, Spain
[2] Univ Cordoba, Dept Fis, E-14071 Cordoba, Spain
来源：
JOURNAL OF CHEMICAL PHYSICS | 2006年 / 124卷 / 15期
关键词：
D O I：
10.1063/1.2192504
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：
We study the states arising from the [Ar]4s(2)3d(6) and [Ar]4s(1)3d(7) configurations of iron atom with explicitly correlated wave functions. The variational wave function is the product of the Jastrow correlation factor times a model function obtained within the parametrized optimized effective potential framework. A systematic analysis of the dependence of both the effective potential and the correlation factor on the configuration and on the term is carried out. The ground state of both, the cation, Fe+, and anion, Fe-, are calculated with correlated wave functions and the ionization potential and the electron affinity are obtained. (c) 2006 American Institute of Physics.
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页数：7
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