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Crystal Field Theory - Octahedral Complexes

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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.
CFT focuses on...

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Preface: Special topic on advances in density functional theory.

¹Department of Chemistry and Department of Physics, Duke University, Durham, North Carolina 27708, USA.

The Journal of Chemical Physics

|May 17, 2014

Summary

This summary is machine-generated.

This Special Topic Issue celebrates fifty years of Density Functional Theory (DFT). It features articles on recent theoretical advances and their broad scientific and engineering implications.

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Area of Science:

Computational Chemistry
Quantum Mechanics
Materials Science

Background:

Commemorates 50 years of Density Functional Theory (DFT) development.
Highlights the evolution of DFT from its foundational principles to modern applications.

Discussion:

Presents a collection of original research articles showcasing recent theoretical advances in DFT.
Includes retrospective and perspective articles offering insights into DFT's journey and future.

Key Insights:

Demonstrates the significant impact of DFT on diverse scientific and engineering disciplines.
Reflects the current understanding and computational developments within the DFT field.

Outlook:

Explores the future trajectory of Density Functional Theory.
Underscores the continuing relevance and expanding applications of DFT in science and engineering.