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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Molecular dynamics simulations of stability of metal-organic frameworks against H2O using the ReaxFF reactive force

Sang Soo Han1, Seung-Hoon Choi, Adri C T van Duin

  • 1Center for Nanocharacterization, Korea Research Institute of Standards and Science, 209 Gajeong-Ro, Yuseong-Gu, Daejeon 305-340, Republic of Korea. sangsoo@kriss.re.kr

Chemical Communications (Cambridge, England)
|July 2, 2010
PubMed

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Crystal Field Theory - Octahedral Complexes02:58

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Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...