Electronic structure and bonding of the 3d transition metal borides, MB, M=Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu through all electron ab initio calculations

Journal of Chemical Physics

Volumn 128, Issue 3, 2008, Pages

  Tzeli, Demeter ^a,b   Mavridis, Aristides ^a  

^a UNIVERSITY OF ATHENS   (Greece)

^b THEORETICAL AND PHYSICAL CHEMISTRY INSTITUTE   (Greece)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; BONDING; ELECTRONIC STRUCTURE; GROUND STATE; PARAMETER ESTIMATION; POTENTIAL ENERGY;

FIRST ROW TRANSITION METALS; LOW-LYING STATES; MULTIREFERENCE CONFIGURATION INTERACTION (MRCI) METHODS; POTENTIAL ENERGY CURVES; QUINTUPLE CARDINALITY;

BORIDES;

EID: 38349101023     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2821104     Document Type: Article

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