학술논문
BS DFT and BS HDFT studies of Cr&bond;Cr sextuple bond from the viewpoint of electron correlation effects.
Document Type
Article
Author
Source
Subject
*ELECTRON configuration
*ATOMIC orbitals
*DENSITY functionals
*QUANTUM chemistry
*QUANTUM theory
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Language
ISSN
0020-7608
Abstract
The nature of Cr&bond;Cr bond and effectiveness of broken-symmetry (BS) density functional theory (DFT) and hybrid DFT (HDFT) methods are examined in terms of electron correlation effects. Two types of correlation energies, i.e., static and dynamical correlation energies are estimated by relative energy curves and correlation energy curves. Energy decomposition analyses and natural orbital analyses reveal how these electron correlation effects affect the Cr&bond;Cr bonding. In addition, the effect of those effects to an energy gap between the lowest spin (LS) state (S = 0) and the highest spin (HS) state (S = 6) is also discussed with respect to calculations of effective exchange integrals (J). © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009 [ABSTRACT FROM AUTHOR]