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

Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

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...
Tandem Mass Spectrometry01:21

Tandem Mass Spectrometry

Tandem mass spectrometry is a technique that uses multiple mass analyzers in series to obtain a higher selectivity and reduce chemical noise during analyte detection. Instruments with multiple analyzers separated by an interaction cell enable secondary fragmentation and selected study of the fragment ions.Secondary fragmentations occur in the interaction cell and can be induced by various factors. Fragmentation induced by collision with inert gases, such as N2, Ar, He, etc., is called...
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

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,...
MO Theory and Covalent Bonding02:40

MO Theory and Covalent Bonding

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...
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

Molecular Orbital Energy Diagrams
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

sp3d and sp3d 2 Hybridization

You might also read

Related Articles

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

Sort by
Same author

Resolving a three-decade misassignment in hydroxylated C60 chemistry.

Communications chemistry·2026
Same author

Approximate quantum circuit compilation for proton-transfer kinetics on quantum processors.

Physical chemistry chemical physics : PCCP·2026
Same author

Local Potential Functional Embedding Theory of Molecular Systems: Localized Orbital-Based Embedding from an Exact Density-Functional Perspective.

Journal of chemical theory and computation·2025
Same author

Exact Static Linear Response of Excited States from Ensemble Density Functional Theory.

The journal of physical chemistry. A·2025
Same author

Hyperfine Coupling Constants on Quantum Computers: Performance, Errors, and Future Prospects.

Journal of chemical theory and computation·2025
Same author

Quantum Computing for Photosensitizer Design in Photodynamic Therapy.

Annual review of biomedical data science·2025
Same journal

A data-driven modeling study on the accurate identification of Doppler-free saturated absorption spectra in diatomic tellurium (130Te2).

The Journal of chemical physics·2026
Same journal

Anharmonic phonons via quantum thermal bath simulations.

The Journal of chemical physics·2026
Same journal

Quantum simulation of alignment dependent differential cross sections in co-propagating molecular beams at cold collision energies.

The Journal of chemical physics·2026
Same journal

Non-additive ion effects on the coil-globule equilibrium of a generic polymer in aqueous salt solutions.

The Journal of chemical physics·2026
Same journal

Insights into the unexpected small reduction of the temperature of maximum density of water by lithium chloride addition.

The Journal of chemical physics·2026
Same journal

Optical frequency comb double-resonance spectroscopy of the 9030-9175 cm-1 states of ethylene.

The Journal of chemical physics·2026
See all related articles

Related Experiment Video

Updated: May 13, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Multi-configuration time-dependent density-functional theory based on range separation.

Emmanuel Fromager1, Stefan Knecht, Hans Jørgen Aa Jensen

  • 1Laboratoire de Chimie Quantique, Institut de Chimie, CNRS/Université de Strasbourg, 4 rue Blaise Pascal, 67000 Strasbourg, France.

The Journal of Chemical Physics
|March 8, 2013
PubMed
Summary
This summary is machine-generated.

This study introduces time-dependent multi-configuration short-range density-functional theory (TD-MC-srDFT) for calculating molecular excitation energies. The new method improves accuracy for challenging electronic states compared to existing density-functional theory approaches.

More Related Videos

Spatial Separation of Molecular Conformers and Clusters
10:37

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

Related Experiment Videos

Last Updated: May 13, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Spatial Separation of Molecular Conformers and Clusters
10:37

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • Density-functional theory (DFT) is a powerful tool for electronic structure calculations.
  • Accurately describing electron correlation, especially for excited states and systems with strong electron correlation, remains a challenge for standard DFT.
  • Multi-configuration Self-Consistent Field (MCSCF) methods can capture static correlation but are computationally expensive.

Purpose of the Study:

  • To extend multi-configuration range-separated density-functional theory to the time-dependent regime.
  • To develop and validate a new theoretical model, time-dependent multi-configuration short-range DFT (TD-MC-srDFT), for calculating singlet excitation energies.
  • To assess the performance of TD-MC-srDFT against established methods for various molecular systems.

Main Methods:

  • Derivation of an exact variational formulation for time-dependent multi-configuration range-separated DFT.
  • Development of the TD-MC-srDFT model combining long-range MCSCF with adiabatic short-range DFT.
  • Application of TD-MC-srDFT using short-range local density (srLDA) and generalized gradient (srGGA) approximations.
  • Calculations performed for singlet excitation energies in H2, Be, and ferrocene.

Main Results:

  • The TD-MC-srDFT model shows improved description of doubly-excited states (e.g., in Be) and stretched H2 compared to previous approaches.
  • For ferrocene, TD-MC-srDFT/GGA calculations provide excitation energies comparable or superior to TD-DFT/CAM-B3LYP.
  • The new method outperforms traditional wave-function methods and standard TD-DFT for the studied systems.

Conclusions:

  • TD-MC-srDFT offers a promising advancement for accurate calculation of excitation energies, particularly for systems with complex electronic structures.
  • The combination of long-range MCSCF and short-range DFT provides a robust framework for tackling challenging quantum chemical problems.
  • This work paves the way for more reliable predictions of electronic spectra in diverse molecular systems.