Quantum Monte Carlo ionization potential and electron affinity for transition metal atoms

被引：13

作者：

Buendia, E. ^{[1
]}

Galvez, F. J. ^{[1
]}

Maldonado, P. ^{[2
]}

Sarsa, A. ^{[3
]}

机构：

[1] Univ Granada, Fac Ciencias, Dept Fis Atom Mol & Nucl, E-18071 Granada, Spain

[2] Uppsala Univ, Dept Phys & Astron, SE-75120 Uppsala, Sweden

[3] Univ Cordoba, Dept Fis, E-14071 Cordoba, Spain

来源：

CHEMICAL PHYSICS LETTERS | 2013年 / 559卷

关键词：

1ST ROW ATOMS; WAVE-FUNCTIONS; CONFIGURATION-INTERACTION; CORRELATION ENERGY; COUPLED-CLUSTER; NEGATIVE-IONS; BASIS-SET; SYSTEMS; CATIONS; 3D;

D O I：

10.1016/j.cplett.2012.12.055

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：

Non-relativistic all-electron Quantum Monte Carlo ground state energies of the neutral atoms K to Zn and positive and negative ions are calculated starting from explicitly correlated wave functions. The accuracy obtained for these atoms and ions in the fourth period is similar to that reached for those in the second and third periods. For the atoms and ions for which the 4s-4p near degeneracy effect can be important a restricted multi-configuration expansion has been employed. Ionization potentials and electron affinities have been calculated showing a good agreement with the experimental values. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：12 / 17

页数：6

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