Functional and basis set dependence of K -edge shake-up spectra of molecules

Journal of Chemical Physics

Volumn 122, Issue 18, 2005, Pages

  Brena, Barbara ^a   Carniato, St́phane ^b   Luo, Yi ^a  

^a ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

^b Université Pierre et Marie Curie   (France)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY (DFT); K-EDGE SHAKE-UP SPECTRA; VALENCE TRANSITIONS; X-RAY EMISSION SPECTROSCOPY;

ALGEBRA; APPROXIMATION THEORY; BENZENE; BINDING ENERGY; COMPUTER SIMULATION; CORRELATION METHODS; ELECTRON ENERGY LEVELS; EMISSION SPECTROSCOPY; GREEN'S FUNCTION; NITROGEN COMPOUNDS; OPTIMIZATION; X RAY PHOTOELECTRON SPECTROSCOPY;

MOLECULAR DYNAMICS;

EID: 18844411611     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1891686     Document Type: Article

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