Complex polarization propagator approach in the restricted open-shell, self-consistent field approximation: The near K-edge X-ray absorption fine structure spectra of allyl and copper phthalocyanine

Journal of Physical Chemistry B

Volumn 115, Issue 18, 2011, Pages 5096-5102

  Linares, Mathieu ^a,b   Stafström, Sven ^a   Rinkevicius, Zilvinas ^b   Agren, Hans ^a   Norman, Patrick ^a  

^a LINKÖPING UNIVERSITY   (Sweden)

^b ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION; COPPER COMPOUNDS; CURRENT VOLTAGE CHARACTERISTICS; NITROGEN COMPOUNDS; POLARIZATION; X RAY ABSORPTION;

COMPLEX POLARIZATION PROPAGATOR; COPPER PHTHALOCYANINE; DENSITY FUNCTIONALS; DYNAMICAL RELAXATION; ELECTRON CHARGE; FIRST-ORDER; FRONTIER ORBITALS; LARGE SYSTEM; OPEN-SHELL; PROPAGATOR APPROACH; SELF-CONSISTENT FIELD; X-RAY ABSORPTION FINE STRUCTURE SPECTRUM; X-RAY SPECTRA;

X RAYS;

EID: 79958241220     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp103506g     Document Type: Article

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