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

Valence Bond Theory and Hybridized Orbitals02:38

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...
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

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

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...
The Van der Waals Equation01:26

The Van der Waals Equation

The ideal gas law is based on two simplifying assumptions: first, that there are no intermolecular attractions between gas molecules, and second, that the volume occupied by the molecules themselves is negligible compared with the volume of the container. However, these assumptions don't hold up under all conditions - specifically, at high pressures and low temperatures, as gas tends to deviate from ideal gas behavior.The van der Waals equation is an enhanced version of the ideal gas law,...
Molecular Orbital Theory I02:35

Molecular Orbital Theory I

Overview of Molecular Orbital Theory
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

A covalently bonded heteronuclear diatomic molecule can be modeled as two vibrating masses connected by a spring. The vibrational frequency of the bond can be expressed using an equation derived from Hooke's law, which describes how the force applied to stretch or compress a spring is proportional to the displacement of the spring. In this case, the atoms behave like masses, and the bond acts like a spring.
According to Hooke's law, the vibrational frequency is directly proportional to the...

You might also read

Related Articles

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

Sort by
Same author

Forty Years of Response Function Theory.

The journal of physical chemistry. A·2026
Same author

Fault-Tolerant Quantum Computations of Vibrational Wave Functions.

Journal of chemical theory and computation·2025
Same author

Recursive Linear Tensor Expansion with Natural Occupation Analysis.

Journal of chemical theory and computation·2025
Same author

A Subsystem Perspective on Vibrational Coupled Cluster Response Theory.

The journal of physical chemistry. A·2025
Same author

Local Bond-Stretch Coordinates for Anharmonic Vibrational Computations.

The journal of physical chemistry. A·2025
Same author

Unitary vibrational coupled cluster: General theory and implementation.

The Journal of chemical physics·2025
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
Same journal

Time reversal breaking of colloidal particles in cells.

The Journal of chemical physics·2026
See all related articles

Related Experiment Video

Updated: Jun 4, 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

Vibrational coupled cluster response theory: a general implementation.

Peter Seidler1, Manuel Sparta, Ove Christiansen

  • 1The Lundbeck Foundation Center for Theoretical Chemistry, Department of Chemistry, University of Aarhus, Langelandsgade 140, DK-8000 Aarhus C, Denmark. seidler@chem.au.dk

The Journal of Chemical Physics
|February 10, 2011
PubMed
Summary
This summary is machine-generated.

Vibrational coupled cluster (VCC) response theory accurately calculates molecular properties. This method is validated for excitation energies and infrared intensities, showing reliable convergence for chemical applications.

More Related Videos

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

Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes Using Ion Mobility-Mass Spectrometry
16:11

Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes Using Ion Mobility-Mass Spectrometry

Published on: June 8, 2022

Related Experiment Videos

Last Updated: Jun 4, 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

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

Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes Using Ion Mobility-Mass Spectrometry
16:11

Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes Using Ion Mobility-Mass Spectrometry

Published on: June 8, 2022

Area of Science:

  • Quantum Chemistry
  • Computational Spectroscopy
  • Molecular Modeling

Background:

  • Vibrational contributions are crucial for accurate molecular property calculations.
  • Vibrational coupled cluster (VCC) response theory offers a robust framework for these calculations.
  • Efficient evaluation methods are needed for complex molecular systems.

Purpose of the Study:

  • To present general expressions for calculating molecular properties using VCC response theory.
  • To demonstrate the method's applicability to arbitrary excitation and coupling levels.
  • To assess the convergence and accuracy of VCC methods for vibrational properties.

Main Methods:

  • Development of general expressions for expectation values, linear response functions, and transition moments within VCC response theory.
  • Evaluation of these expressions for various levels of wave function parameterization and potential/property surface couplings.
  • Benchmark calculations on formaldehyde to assess method convergence.
  • Application to furan for calculating excitation energies and infrared intensities using VCC[2], VCC[3], and VCC[2pt3] approximations.

Main Results:

  • The study provides a theoretical framework for calculating vibrational contributions to molecular properties.
  • Benchmark calculations on formaldehyde demonstrate the convergence of the VCC response theory.
  • Calculations for furan yield excitation energies and infrared intensities using different VCC approximations.
  • VCC[2pt3] shows promise for accurate vibrational property predictions.

Conclusions:

  • VCC response theory is a powerful tool for computing vibrational contributions to molecular properties.
  • The presented expressions allow for flexible and accurate calculations across various theoretical levels.
  • The method's convergence and accuracy are confirmed through benchmark and application studies, paving the way for more complex molecular systems.