BS DFT and BS HDFT studies of CrCr sextuple bond from the viewpoint of electron correlation effects
作者： Yasutaka Kitagawa , Yasuyuki Nakanishi , Toru Saito , Takashi Kawakami , Mitsutaka Okumura
DOI: 10.1002/QUA.21953
关键词:
摘要: The nature of CrCr bond and effectiveness broken-symmetry (BS) density functional theory (DFT) hybrid DFT (HDFT) methods are examined in terms electron correlation effects. Two types energies, i.e., static dynamical energies estimated by relative energy curves curves. Energy decomposition analyses natural orbital reveal how these effects affect the bonding. In addition, effect those to an gap between lowest spin (LS) state (S = 0) highest (HS) 6) is also discussed with respect calculations effective exchange integrals (J). © 2009 Wiley Periodicals, Inc. Int J Quantum Chem,
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