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

Quantum Numbers

Quantum Numbers

It is said that the energy of an electron in an atom is quantized; that is, it can be equal only to certain specific values and can jump from one energy level to another but not transition smoothly or stay between these levels.

The Quantum-Mechanical Model of an Atom

The Quantum-Mechanical Model of an Atom

Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra.

Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)

Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)

Two NMR-active nuclei bonded to a central atom can be involved in geminal or two-bond coupling. Geminal coupling is commonly seen between diastereotopic protons in chiral molecules and unsymmetrical alkenes, among others.
The central atom need not be NMR-active because its electrons are affected by the electron polarization of the spin-active atoms. However, spin information is transmitted less effectively than in one-bond coupling, and 2J values are usually weaker than 1J values. The energy of...

Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)

Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)

Vicinal or three-bond coupling is commonly observed between protons attached to adjacent carbons. Here, nuclear spin information is primarily transferred via electron spin interactions between adjacent C‑H bond orbitals. This generally favors the antiparallel arrangement of spins, so 3J values are usually positive.
The extent of coupling depends on the C‑C bond length, the two H‑C‑C angles, any electron-withdrawing substituents, and the dihedral angle between the involved orbitals. The...

G-protein Coupled Receptors

G-protein Coupled Receptors

G-protein coupled receptors are ligand binding receptors that indirectly affect changes in the cell. The actual receptor is a single polypeptide that transverses the cell membrane seven times creating intracellular and extracellular loops. The extracellular loops create a ligand specific pocket which binds to neurotransmitters or hormones. The intracellular loops holds onto the G-protein.

Spin–Spin Coupling: One-Bond Coupling

Spin–Spin Coupling: One-Bond Coupling

Coupling interactions are strongest between NMR-active nuclei bonded to each other, where spin information can be transmitted directly through the pair of bonding electrons. While nuclei polarize their electrons to the opposite spins, the bonding electron pair has opposite spins. Configurations with antiparallel nuclear spins are expected to be lower in energy. When coupling makes antiparallel states more favorable, J is considered to have a positive value. The one-bond coupling constant, 1J,...

You might also read

Related Articles

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

Sort by

Same author

Oscillator-qubit generalized quantum signal processing: a case study of the uracil cation vibronic model.

Chemical science·2026

Same author

Rotor-stator repulsion and medium-induced dephasing enhance and equalise the quantum efficiency of a fluorinated photon-only rotary motor.

Nature communications·2026

Same author

Modeling Multistate Photodynamics of Azobenzene Using Hybrid Computational Scheme.

Journal of chemical theory and computation·2026

Same author

Iterative Synthesis of Pentacene Derivatives with Continuous Boron-Oxygen Bonds.

Angewandte Chemie (International ed. in English)·2026

Same author

Unifying Decoherence and Phase Evolution in Mixed Quantum-Classical Dynamics through Exact Factorization.

The journal of physical chemistry letters·2026

Same author

Orbital-Based Correlated Electron-Nuclear Dynamics for Extended Systems with Exact Factorization.

Journal of chemical theory and computation·2025

Search research articles

Related Experiment Video

Updated: Feb 14, 2026

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Published on: June 8, 2018

Surface Hopping Dynamics beyond Nonadiabatic Couplings for Quantum Coherence.

Jong-Kwon Ha¹, In Seong Lee¹, Seung Kyu Min¹

¹Department of Chemistry, School of Natural Science, Ulsan National Institute of Science and Technology (UNIST) , 50 UNIST-gil, Ulsan 44919, Republic of Korea.

The Journal of Physical Chemistry Letters

|February 15, 2018

Summary

A new surface hopping algorithm accurately models electron-nuclear coupling, improving nonadiabatic dynamics simulations by capturing quantum decoherence. This method enhances the description of molecular behavior in complex systems.

More Related Videos

Gradient Echo Quantum Memory in Warm Atomic Vapor

Gradient Echo Quantum Memory in Warm Atomic Vapor

Published on: November 11, 2013

Experimental Methods for Trapping Ions Using Microfabricated Surface Ion Traps

Experimental Methods for Trapping Ions Using Microfabricated Surface Ion Traps

Published on: August 17, 2017

Related Experiment Videos

Last Updated: Feb 14, 2026

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Published on: June 8, 2018

Gradient Echo Quantum Memory in Warm Atomic Vapor

Gradient Echo Quantum Memory in Warm Atomic Vapor

Published on: November 11, 2013

Experimental Methods for Trapping Ions Using Microfabricated Surface Ion Traps

Experimental Methods for Trapping Ions Using Microfabricated Surface Ion Traps

Published on: August 17, 2017

Area of Science:

Quantum chemistry
Theoretical chemistry
Chemical dynamics

Background:

Accurate modeling of nonadiabatic dynamics is essential for understanding molecular processes.
Traditional semiclassical methods, like surface hopping, lack quantum decoherence due to simplified electron-nuclear coupling.
This limitation hinders the precise description of molecular wave packet evolution.

Purpose of the Study:

To develop a novel surface hopping algorithm that incorporates exact electron-nuclear correlation.
To address the shortcomings of existing methods in capturing quantum decoherence.
To enable more accurate simulations of nonadiabatic molecular dynamics.

Main Methods:

Development of a new surface hopping algorithm based on the exact factorization of molecular wave functions.
Implementation of electron-nuclear correlation beyond traditional nonadiabatic coupling terms.
Computational cost analysis comparing the new method to existing surface hopping techniques.

Main Results:

The new algorithm accurately describes quantum coherence in nonadiabatic dynamics.
Simulations on two-state models and a realistic molecule demonstrate improved accuracy.
The method achieves comparable computational efficiency to established surface hopping approaches.

Conclusions:

The proposed surface hopping algorithm provides a more accurate representation of electron-nuclear coupling.
This advancement is crucial for reliable modeling of quantum effects in molecular dynamics.
The method offers a computationally feasible way to achieve higher accuracy in nonadiabatic simulations.