BS DFT and BS HDFT studies of Cr - Cr sextuple bond from the viewpoint of electron correlation effects

International Journal of Quantum Chemistry

Volumn 109, Issue 14, 2009, Pages 3315-3324

  Kitagawa, Yasutaka ^a   Nakanishi, Yasuyuki ^a   Saito, Toru ^a   Kawakami, Takashi ^a   Okumura, Mitsutaka ^a   Yamaguchi, Kizashi ^a  

^a OSAKA UNIVERSITY   (Japan)

Author keywords

Broken symmetry (BS) method; Chromium dimer; Effective exchange integrals; Hybrid DFT method; Sextuple bond

Indexed keywords

BROKEN-SYMMETRY (BS) METHOD; CORRELATION ENERGY; DYNAMICAL CORRELATIONS; EFFECTIVE EXCHANGE INTEGRALS; ELECTRON CORRELATION EFFECT; ENERGY DECOMPOSITION ANALYSIS; HYBRID DFT; HYBRID DFT METHOD; NATURAL ORBITAL ANALYSIS; RELATIVE ENERGIES; SEXTUPLE BOND;

CORRELATION DETECTORS; CORRELATION METHODS; DENSITY FUNCTIONAL THEORY; ELECTRON CORRELATIONS; ELECTRON DENSITY MEASUREMENT; PROBABILITY DENSITY FUNCTION; SPIN DYNAMICS;

CHROMIUM;

EID: 70349706051     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21953     Document Type: Conference Paper

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