Search research articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Related Concept Videos

Hybridization of Atomic Orbitals II

Hybridization of Atomic Orbitals II

sp3d and sp3d 2 Hybridization

Hybridization of Atomic Orbitals I

Hybridization of Atomic Orbitals I

The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...

Valence Bond Theory and Hybridized Orbitals

Valence Bond Theory and Hybridized Orbitals

According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...

Molecular Orbital Theory I

Molecular Orbital Theory I

Overview of Molecular Orbital Theory

Molecular Orbital Theory II

Molecular Orbital Theory II

Molecular Orbital Energy Diagrams

The Energies of Atomic Orbitals

The Energies of Atomic Orbitals

In an atom, the negatively charged electrons are attracted to the positively charged nucleus. In a multielectron atom, electron-electron repulsions are also observed. The attractive and repulsive forces are dependent on the distance between the particles, as well as the sign and magnitude of the charges on the individual particles. When the charges on the particles are opposite, they attract each other. If both particles have the same charge, they repel each other.

You might also read

Related Articles

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

Sort by

Same author

Unsupervised quality assessment with generative adversarial networks for 3D OCTA microvascular imaging.

Biomedical optics express·2026

Same author

Mechanistic insights into rubidium ion adsorption at the quartz (101) surface from quantum chemical metadynamics.

Physical chemistry chemical physics : PCCP·2026

Same author

A Restriction-Based Configuration Interaction Approach Based on LC-DFTB: An Efficient Method for Field-Induced Charge Transfer in Molecular Systems.

Journal of chemical theory and computation·2025

Same author

Density functional theory-based surrogate kinetic models for heterogeneous reactions of hydrocarbon intermediates on silicon carbide.

Nanoscale·2025

Same author

OCT Angiography-Derived Retinal Capillary Perfusion Measures in the Framingham Heart Study.

Ophthalmology science·2025

Same author

[Cataract surgery in sub-Saharan Africa-Possibilities and limits].

Die Ophthalmologie·2025

Search research articles

Related Experiment Video

Updated: Mar 30, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

Self-Consistent Optimization of Excited States within Density-Functional Tight-Binding.

Tim Kowalczyk^1,2, Khoa Le², Stephan Irle¹

¹Institute of Transformative Bio-Molecules (WPI-ITbM) and Department of Chemistry, Graduate School of Science, Nagoya University , Nagoya 464-8602, Japan.

Journal of Chemical Theory and Computation

|November 21, 2015

Summary

We introduce ΔDFTB, a new computational method for accurately describing the excited states of molecules. This approach provides reliable predictions for molecular geometry changes and vibrational frequencies, crucial for understanding excited-state dynamics.

More Related Videos

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

Related Experiment Videos

Last Updated: Mar 30, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

Area of Science:

Computational Chemistry
Quantum Chemistry
Theoretical Chemistry

Background:

Accurate calculation of molecular excited states is crucial for understanding photochemistry and photophysics.
Existing methods like time-dependent linear response in DFTB have limitations for exploring excited-state potential energy surfaces.
Density-functional tight-binding (DFTB) offers a computationally efficient approach, but its application to excited states has been limited.

Purpose of the Study:

To implement and validate the ΔDFTB method for calculating energies and gradients of the lowest singlet excited state in closed-shell molecules.
To assess the accuracy of ΔDFTB for excitation energies, optimized geometries, Stokes shifts, and vibrational frequencies.
To provide an efficient computational tool for exploring excited-state potential energy surfaces.

Main Methods:

Implementation of energies and gradients for the ΔDFTB method.
Application to the lowest singlet excited state of closed-shell molecules.
Benchmarking against ΔSCF-DFT and experimental data where applicable.

Main Results:

ΔDFTB qualitatively describes molecular geometry changes and vibrational frequencies upon excited-state relaxation.
ΔDFTB Stokes shifts show accuracy comparable to ΔSCF-DFT.
For larger chromophores, ΔDFTB performance for vertical excitation energies is similar to ΔSCF with the PBE functional.

Conclusions:

ΔDFTB successfully extends the DFTB framework to include excited states beyond linear-response methods.
The method preserves key properties of the parent ΔSCF approach, offering a robust tool for excited-state calculations.
This implementation enables rapid exploration of excited-state potential energy surfaces, filling a significant gap in DFTB capabilities.