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

Molecular Orbital Theory I02:35

Molecular Orbital Theory I

42.5K
Overview of Molecular Orbital Theory
42.5K
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

24.5K
Molecular Orbital Energy Diagrams
24.5K
Valence Bond Theory and Hybridized Orbitals02:38

Valence Bond Theory and Hybridized Orbitals

25.4K
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...
25.4K
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

43.4K
sp3d and sp3d 2 Hybridization
43.4K
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

59.9K
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...
59.9K
Equilibrium Conditions for a Particle01:23

Equilibrium Conditions for a Particle

1.9K
When an object is in equilibrium, it is either at rest or moving with a constant velocity. There are two types of equilibrium: static and dynamic. Static equilibrium occurs when an object is at rest, while dynamic equilibrium occurs when an object is moving with a constant velocity. In both cases, there must be a balance of forces acting on the object.
To understand the concept of equilibrium, let us first consider the forces acting on an object. When different forces act on an object, they can...
1.9K

You might also read

Related Articles

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

Sort by
Same author

A Gaussian process regression adaptive density guided approach for potential energy surface construction.

The Journal of chemical physics·2022
Same author

Adaptive density-guided approach to double incremental potential energy surface construction.

The Journal of chemical physics·2021
Same author

Calculating vibrational excitation energies using tensor-decomposed vibrational coupled-cluster response theory.

The Journal of chemical physics·2021
Same author

Vibrationally resolved coupled-cluster x-ray absorption spectra from vibrational configuration interaction anharmonic calculations.

The Journal of chemical physics·2020
Same author

Time-dependent vibrational coupled cluster with variationally optimized time-dependent basis sets.

The Journal of chemical physics·2020
Same author

Extended vibrational coupled cluster: Stationary states and dynamics.

The Journal of chemical physics·2020

Related Experiment Video

Updated: Nov 24, 2025

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

5.8K

A general implementation of time-dependent vibrational coupled-cluster theory.

Niels Kristian Madsen1, Andreas Buchgraitz Jensen1, Mads Bøttger Hansen1

  • 1Department of Chemistry, University of Aarhus, Langelandsgade 140, DK-8000 Aarhus C, Denmark.

The Journal of Chemical Physics
|December 23, 2020
PubMed
Summary

The new time-dependent vibrational coupled cluster (TDVCC) method efficiently simulates quantum dynamics. This approach accurately models molecular vibrations and energy redistribution in large systems.

More Related Videos

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

8.5K
Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

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

Published on: May 27, 2020

8.8K

Related Experiment Videos

Last Updated: Nov 24, 2025

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

5.8K
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

8.5K
Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

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

Published on: May 27, 2020

8.8K

Area of Science:

  • Quantum Chemistry
  • Theoretical Chemistry
  • Computational Chemistry

Background:

  • The time-dependent vibrational coupled cluster (TDVCC) method is a powerful tool for simulating molecular dynamics.
  • Previous implementations were limited in their ability to handle general coupling levels.

Purpose of the Study:

  • To present the first general excitation level implementation of the TDVCC method.
  • To extend the existing framework for time-independent VCC calculations to the time-dependent domain.
  • To enable the study of TDVCC[k] hierarchy convergence and develop schemes for higher-order excitations.

Main Methods:

  • Extension of the general framework for time-independent VCC to the time-dependent context.
  • Development of an efficient TDVCC implementation with general coupling levels in the cluster operator and Hamiltonian.
  • Introduction and analysis of three definitions for the TDVCC autocorrelation function (ACF).

Main Results:

  • Systematic convergence of the TDVCC[k] hierarchy towards the full-TDVCC limit was demonstrated.
  • Accurate quantum-dynamics simulations of large systems, including imidazole, formyl fluoride, and formaldehyde, were performed.
  • Intramolecular vibrational-energy redistribution in imidazole was studied via ACF decay, highlighting the importance of product separability.

Conclusions:

  • The developed TDVCC implementation is efficient and accurate for quantum dynamics simulations.
  • The study provides insights into the convergence properties of the TDVCC hierarchy.
  • The findings are crucial for understanding molecular vibrational dynamics and energy redistribution processes.