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

The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

41.9K
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.
41.9K
Hess's Law03:40

Hess's Law

44.4K
There are two ways to determine the amount of heat involved in a chemical change: measure it experimentally, or calculate it from other experimentally determined enthalpy changes. Some reactions are difficult, if not impossible, to investigate and make accurate measurements for experimentally. And even when a reaction is not hard to perform or measure, it is convenient to be able to determine the heat involved in a reaction without having to perform an experiment.
44.4K
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

31.8K
sp3d and sp3d 2 Hybridization
31.8K
Woodward–Hoffmann Selection Rules and Microscopic Reversibility01:34

Woodward–Hoffmann Selection Rules and Microscopic Reversibility

3.0K
Electrocyclic reactions, cycloadditions, and sigmatropic rearrangements are concerted pericyclic reactions that proceed via a cyclic transition state. These reactions are stereospecific and regioselective. The stereochemistry of the products depends on the symmetry characteristics of the interacting orbitals and the reaction conditions. Accordingly, pericyclic reactions are classified as either symmetry-allowed or symmetry-forbidden. Woodward and Hoffmann presented the selection criteria for...
3.0K
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

46.4K
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...
46.4K
Thermal Sigmatropic Reactions: Overview01:16

Thermal Sigmatropic Reactions: Overview

2.1K
Sigmatropic rearrangements are a class of pericyclic reactions in which a σ bond migrates from one part of a π system to another. These are intramolecular rearrangements where the total number of σ and π bonds remain unchanged.
Sigmatropic shifts are classified based on an order term [i, j ], where i and j indicate the number of atoms across which each end of the σ bond migrates. Below are examples of a [3,3] sigmatropic shift in...
2.1K

You might also read

Related Articles

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

Sort by
Same author

New Ab Initio Potential Energy Surface and Quantum Product-State Resolved Reaction Dynamics Investigation for the H + F<sub>2</sub> Reaction.

The journal of physical chemistry. A·2025
Same author

Coordinate Problem Cracking by Using Only the Reactant Jacobi Coordinates: A New Quantum Wave Packet Method for Product State-Resolved Reactive Scattering Calculations.

Journal of chemical theory and computation·2025
Same author

The Interaction-Asymptotic Region Decomposition Method in Jacobi Coordinates: Triatomic Reactive Scatterings.

The journal of physical chemistry. A·2024
Same author

An improved method for reactive scatterings in ultra-cold conditions using the time-dependent approach.

Physical chemistry chemical physics : PCCP·2024
Same author

Unveiling Ultrafast-Weak-Field Coherent Control of Indirect Dissociation Reactions.

The journal of physical chemistry letters·2024
Same author

Higher-Order Split Operator Schemes for Solving Tetratomic Reactions Using the Time-Dependent Wave Packet Method.

The journal of physical chemistry. A·2024

Related Experiment Video

Updated: Jun 1, 2025

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

6.2K

Reaction Path-Resolved Quantum Transition State Framework Using Hyperspherical (APH) Coordinates: The Geometric Phase

Yajian Shu1,2, Hailin Zhao1, Zhigang Sun1

  • 1State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.

The Journal of Physical Chemistry. A
|January 21, 2025
PubMed
Summary
This summary is machine-generated.

A new quantum transition state framework simplifies calculating reaction pathways for atom-diatom reactions. This method reveals geometric phase effects are minor in H + H2 reactions, but may increase with rotational excitation.

More Related Videos

Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex
10:52

Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex

Published on: July 27, 2022

2.7K
Determination of the Photoisomerization Quantum Yield of a Hydrazone Photoswitch
09:33

Determination of the Photoisomerization Quantum Yield of a Hydrazone Photoswitch

Published on: February 7, 2022

3.3K

Related Experiment Videos

Last Updated: Jun 1, 2025

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

6.2K
Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex
10:52

Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex

Published on: July 27, 2022

2.7K
Determination of the Photoisomerization Quantum Yield of a Hydrazone Photoswitch
09:33

Determination of the Photoisomerization Quantum Yield of a Hydrazone Photoswitch

Published on: February 7, 2022

3.3K

Area of Science:

  • Quantum Chemistry
  • Chemical Dynamics
  • Theoretical Chemistry

Background:

  • Calculating reaction dynamics is crucial for understanding chemical reactivity.
  • Atom-diatom reactions present complex quantum mechanical challenges.
  • Previous models often struggled to directly compute reaction path-resolved scattering matrices.

Purpose of the Study:

  • To develop a quantum transition state framework for calculating reaction path-resolved scattering matrices.
  • To directly compute scattering matrices for atom-diatom reactions in hyperspherical coordinates.
  • To investigate the role of specific reaction pathways and geometric phase effects.

Main Methods:

  • Developed a quantum transition state framework.
  • Utilized hyperspherical (APH) coordinates for calculations.
  • Performed detailed calculations for the H + H2 reaction at J = 0, 1, 2.

Main Results:

  • The framework successfully calculates reaction path-resolved scattering matrices.
  • Encircling reaction paths were found to have a negligible role in the H + H2 reaction.
  • Geometric phase effects were observed to be minor, even above the conical intersection minimum.

Conclusions:

  • The developed quantum transition state framework is effective for analyzing reaction dynamics.
  • Geometric phase effects are less significant than previously thought for this specific reaction system.
  • These effects may become more pronounced with increased rotational excitation of reactants and products.