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

Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

47.4K
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...
47.4K
Hybrid Zones02:29

Hybrid Zones

17.2K
Hybrid zones are narrow regions where two closely related species interact, mate, and produce hybrids. Relative to either parent species, hybrids may possess distinct phenotypic or genetic differences that impact their survival and reproductive success. The genetic variances introduced by hybridization influence species diversity and speciation processes within the hybrid zone.
17.2K
¹H NMR: Long-Range Coupling01:27

¹H NMR: Long-Range Coupling

1.8K
The coupling interactions of nuclei across four or more bonds are usually weak, with J values less than 1 Hz. While these are usually not observed in spectra, the presence of multiple bonds along the coupling pathway can result in observable long-range coupling.
In alkenes, spin information is communicated via σ–π overlap, as seen in allylic (four-bond) and homoallylic (five-bond) couplings. These coupling interactions are stronger when the σ bond is parallel to the alkene...
1.8K
Chemical Shift: Internal References and Solvent Effects01:17

Chemical Shift: Internal References and Solvent Effects

691
In an NMR sample, precise measurement of the absolute absorption frequencies of nuclei is difficult. A standard internal reference compound is added, and the frequency difference between the reference signal and sample signals is measured.
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...
691
Resonance and Hybrid Structures02:16

Resonance and Hybrid Structures

17.1K
According to the theory of resonance, if two or more Lewis structures with the same arrangement of atoms can be written for a molecule, ion, or radical, the actual distribution of electrons is an average of that shown by the various Lewis structures.
Resonance Structures and Resonance Hybrids
The Lewis structure of a nitrite anion (NO2−) may actually be drawn in two different ways, distinguished by the locations of the N–O and N=O bonds.
17.1K
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

32.6K
sp3d and sp3d 2 Hybridization
32.6K

You might also read

Related Articles

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

Sort by
Same author

Impacts of Quinone Structure on Trade-Offs Between Redox Potential and CO<sub>2</sub> Binding Strength.

Chemphyschem : a European journal of chemical physics and physical chemistry·2026
Same author

Modular construction of Jastrow factors for the transcorrelated method.

The Journal of chemical physics·2026
Same author

Deterministic optimization of Jastrow factors.

The Journal of chemical physics·2025
Same author

Transcorrelated Theory with Pseudopotentials.

Journal of chemical theory and computation·2025
Same author

Energy Landscapes for the Unitary Coupled Cluster Ansatz.

Journal of chemical theory and computation·2025
Same author

Transcorrelated methods applied to second row elements.

The Journal of chemical physics·2025

Related Experiment Video

Updated: Jul 31, 2025

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

8.3K

A hybrid stochastic configuration interaction-coupled cluster approach for multireference systems.

Maria-Andreea Filip1,2, Alex J W Thom1

  • 1Yusuf Hamied Department of Chemistry, University of Cambridge, Cambridge, United Kingdom.

The Journal of Chemical Physics
|May 8, 2023
PubMed
Summary

New multireference-coupled cluster Monte Carlo (mrCCMC) methods enhance accuracy and reduce computational cost. These techniques integrate configuration interaction concepts for improved electronic structure calculations.

More Related Videos

Spatial Separation of Molecular Conformers and Clusters
10:37

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

9.0K
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

8.5K

Related Experiment Videos

Last Updated: Jul 31, 2025

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

8.3K
Spatial Separation of Molecular Conformers and Clusters
10:37

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

9.0K
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

8.5K

Area of Science:

  • Computational Chemistry
  • Quantum Mechanics
  • Electronic Structure Theory

Background:

  • Multireference coupled cluster (MRCC) methods are complex due to challenges in representing multiconfigurational wavefunctions within single-reference frameworks.
  • Conventional MRCC techniques face inherent difficulties in handling strongly correlated systems.
  • The multireference-coupled cluster Monte Carlo (mrCCMC) approach offers a simpler alternative using Monte Carlo methods but requires improvements in accuracy and computational efficiency.

Purpose of the Study:

  • To enhance the accuracy and reduce the computational cost of the mrCCMC method.
  • To explore the integration of conventional MRCC concepts into the mrCCMC framework.
  • To develop novel computational techniques offering improved balances between accuracy, stability, and cost.

Main Methods:

  • Incorporation of configuration interaction (CI) formalism for treating the strongly correlated space within mrCCMC.
  • Development of a series of methods with progressive relaxation of the reference space.
  • Application of Monte Carlo techniques to Hilbert space quantum chemistry.

Main Results:

  • Introduction of new mrCCMC variants with tunable accuracy and computational cost.
  • Demonstration of improved balances between method stability, computational expense, and accuracy.
  • Enhanced exploration and understanding of the solution structure within the mrCCMC framework.

Conclusions:

  • The proposed hybrid MRCC-CI approaches offer a promising direction for advancing quantum chemistry calculations.
  • These new techniques provide valuable alternatives for studying complex electronic systems.
  • Further development can lead to more efficient and accurate computational tools for electronic structure problems.