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Crystal Field Theory - Octahedral Complexes02:58

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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.
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Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Communication: Conical intersections using constrained density functional theory-configuration interaction.

Benjamin Kaduk1, Troy Van Voorhis

  • 1Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139, USA. kaduk@mit.edu

The Journal of Chemical Physics
|August 17, 2010
PubMed
Summary
This summary is machine-generated.

The constrained density functional theory-configuration interaction (CDFT-CI) method shows promise for calculating electronic excited states, particularly conical intersections where traditional methods fail. CDFT-CI offers a potential pathway for a unified description of electronic degeneracy.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • Constrained density functional theory-configuration interaction (CDFT-CI) is established for ground-state properties.
  • Electronic excited states and conical intersections present significant computational challenges.
  • Conventional time-dependent density functional theory (TD-DFT) is inadequate for describing conical intersections.

Purpose of the Study:

  • To evaluate the efficacy of the CDFT-CI method for computing electronic excited states.
  • To investigate the performance of CDFT-CI for the challenging problem of conical intersections.
  • To explore the potential of CDFT-CI for describing electronic degeneracy.

Main Methods:

  • Application of the constrained density functional theory-configuration interaction (CDFT-CI) method.
  • Calculation of electronic excited states for two small molecular systems.
  • Comparison of CDFT-CI results with reference complete active space (CAS) surfaces.

Main Results:

  • CDFT-CI calculations were performed on systems with conical intersections.
  • TD-DFT calculations were found to be unsatisfactory for these systems.
  • CDFT-CI results demonstrated qualitative agreement with reference CAS surfaces.

Conclusions:

  • CDFT-CI shows potential for accurately computing electronic excited states.
  • The method appears suitable for describing challenging conical intersections.
  • CDFT-CI could form the basis for a seamless description of electronic degeneracy with appropriate parameterization.