Bond-dissociation using hybrid DFT

International Journal of Quantum Chemistry

Volumn 110, Issue 2, 2010, Pages 317-322

  Siegbahn, Per E M ^a,b   Blomberg, Margareta R A ^a,b  

^a STOCKHOLM UNIVERSITY   (Sweden)

^b STOCKHOLM UNIVERSITY   (Sweden)

Author keywords

Chromium dimer; Hydrogen peroxide; DFT; Spin projection

Indexed keywords

BOND CLEAVAGES; BOND DISSOCIATION; BOND FORMATION; HYBRID DFT; POTENTIAL CURVES; POTENTIAL SURFACES; QUANTUM CHEMICAL STUDIES; REACTION MECHANISM; SPIN-PROJECTION;

CHEMICAL BONDS; CHROMIUM; COMPUTATIONAL CHEMISTRY; DISSOCIATION; HYDROGEN; HYDROGEN PEROXIDE; OXIDATION; REACTION KINETICS; SPIN DYNAMICS;

PROBABILITY DENSITY FUNCTION;

EID: 75749109828     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22204     Document Type: Conference Paper

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