Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Extraction: Partition and Distribution Coefficients01:14

Extraction: Partition and Distribution Coefficients

5.3K
The distribution law or Nernst's distribution law is the law that governs the distribution of a solute between two immiscible solvents. This law, also known as the partition law, states that if a solute is added to the mixture of two immiscible solvents at a constant temperature, the solute is distributed between the two solvents in such a way that the ratio of solute concentrations in the solvents remains constant at equilibrium.
For extracting a solute from an aqueous phase into an...
5.3K
Molecular Orbital Theory I02:35

Molecular Orbital Theory I

48.4K
Overview of Molecular Orbital Theory
48.4K
MO Theory and Covalent Bonding02:40

MO Theory and Covalent Bonding

14.5K
The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
14.5K
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

31.4K
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...
31.4K
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

49.2K
Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
49.2K
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

28.0K
Molecular Orbital Energy Diagrams
28.0K

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Periodic GFN1-xTB Tight Binding: A Generalized Ewald Partitioning Scheme for the Klopman-Ohno Function.

Journal of chemical theory and computation·2025
Same author

Charge transfer as a mechanism for chlorophyll fluorescence concentration quenching.

Proceedings of the National Academy of Sciences of the United States of America·2023
Same author

An efficient protocol for excited states of large biochromophores.

The Journal of chemical physics·2023
Same author

Exploring PROTAC Cooperativity with Coarse-Grained Alchemical Methods.

The journal of physical chemistry. B·2023
Same author

Molecular-orbital-based machine learning for open-shell and multi-reference systems with kernel addition Gaussian process regression.

The Journal of chemical physics·2022
Same author

Solution-Phase Conformational/Vibrational Anharmonicity in Comonomer Incorporation Polyolefin Catalysis.

The journal of physical chemistry. A·2022

Related Experiment Video

Updated: Mar 7, 2026

Finite Element Modelling of a Cellular Electric Microenvironment
08:23

Finite Element Modelling of a Cellular Electric Microenvironment

Published on: May 18, 2021

4.1K

Embedded Mean-Field Theory with Block-Orthogonalized Partitioning.

Feizhi Ding1, Frederick R Manby2, Thomas F Miller1

  • 1Division of Chemistry and Chemical Engineering, California Institute of Technology , Pasadena, California 91125, United States.

Journal of Chemical Theory and Computation
|March 1, 2017
PubMed
Summary

Embedded mean-field theory (EMFT) using block-orthogonalized (BO) basis sets avoids unphysical collapse in calculations. Density-corrected EMFT offers improved accuracy and stability for subsystem analysis.

More Related Videos

Using Microwave and Macroscopic Samples of Dielectric Solids to Study the Photonic Properties of Disordered Photonic Bandgap Materials
10:35

Using Microwave and Macroscopic Samples of Dielectric Solids to Study the Photonic Properties of Disordered Photonic Bandgap Materials

Published on: September 26, 2014

12.8K

Related Experiment Videos

Last Updated: Mar 7, 2026

Finite Element Modelling of a Cellular Electric Microenvironment
08:23

Finite Element Modelling of a Cellular Electric Microenvironment

Published on: May 18, 2021

4.1K
Using Microwave and Macroscopic Samples of Dielectric Solids to Study the Photonic Properties of Disordered Photonic Bandgap Materials
10:35

Using Microwave and Macroscopic Samples of Dielectric Solids to Study the Photonic Properties of Disordered Photonic Bandgap Materials

Published on: September 26, 2014

12.8K

Area of Science:

  • Computational chemistry
  • Quantum mechanics
  • Theoretical physics

Background:

  • Embedded mean-field theory (EMFT) offers a flexible framework for subsystem analysis.
  • Partitioning of atomic orbital (AO) basis sets in EMFT can lead to unphysical self-consistent solution collapse.
  • Accurate description of inter-subsystem interactions is crucial in quantum chemistry.

Purpose of the Study:

  • To develop robust implementations of EMFT that prevent unphysical collapse.
  • To evaluate the accuracy and computational cost of different EMFT partitioning schemes.
  • To compare existing exact-exchange (EX) coupling schemes for subsystems.

Main Methods:

  • Introduction of block-orthogonalized (BO) basis set partitioning in EMFT.
  • Development of a density-corrected EMFT approach using both BO and AO partitioning.
  • Comparison of EX0 and EX1 exact-exchange coupling schemes within the refined EMFT framework.

Main Results:

  • Block-orthogonalized (BO) basis set partitioning successfully eliminates unphysical collapse in EMFT.
  • Density-corrected EMFT provides more accurate energies than standard BO partitioning.
  • The EX1 coupling scheme offers only marginal accuracy improvement over EX0 at a significantly higher computational cost.

Conclusions:

  • Refined EMFT implementations using BO partitioning and density correction enhance computational stability and accuracy.
  • The computational benefits of EX1 coupling do not justify its increased cost compared to EX0.
  • These advancements facilitate more reliable and efficient quantum mechanical calculations for complex systems.