An evaluation of exchange-correlation functionals for the calculations of the ionization energies for atoms and molecules

Journal of Electron Spectroscopy and Related Phenomena

Volumn 171, Issue 1-3, 2009, Pages 18-23

  Segala, Maximiliano ^a   Chong, Delano P ^b  

^a UNIVERSIDADE ESTADUAL DO RIO GRANDE DO SUL   (Brazil)

^b UNIVERSITY OF BRITISH COLUMBIA   (Canada)

Author keywords

DFT; Energy difference method; Integer electron; Ionization energy; Spin polarized spherical atom; Transition state models

Indexed keywords

DFT; ENERGY-DIFFERENCE METHOD; INTEGER-ELECTRON; IONIZATION ENERGY; SPIN-POLARIZED SPHERICAL ATOM; TRANSITION-STATE MODELS;

DENSITY FUNCTIONAL THEORY; ELECTRONS; IONIZATION OF GASES; IONIZATION POTENTIAL; MOLECULES; PROBABILITY DENSITY FUNCTION; SPHERES; SPIN DYNAMICS;

ATOMS;

EID: 67349247086     PISSN: 03682048     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.elspec.2008.12.006     Document Type: Article

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