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

¹³C NMR: ¹H–¹³C Decoupling01:04

¹³C NMR: ¹H–¹³C Decoupling

The probability of having two carbon-13 atoms next to each other is negligible because of the low natural abundance of carbon-13. Consequently, peak splitting due to carbon-carbon spin-spin coupling is not observed in spectra. However, protons up to three sigma bonds away split the carbon signal according to the n+1 rule, resulting in complicated spectra.
A broadband decoupling technique is used to simplify these complex, sometimes overlapping, signals. Broadband decoupling relies on a...
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are slanted or...
Woodward–Hoffmann Selection Rules and Microscopic Reversibility01:34

Woodward–Hoffmann Selection Rules and Microscopic Reversibility

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...
Deactivation Processes: Jablonski Diagram01:25

Deactivation Processes: Jablonski Diagram

Luminescence, the emission of light by a substance that has absorbed energy, is a process that involves the interaction of molecules with light. The energy-level diagram, or Jablonski diagram, is a graphical representation of these interactions, illustrating the various states and transitions a molecule can undergo. In a typical Jablonski diagram, the lowest horizontal line represents the ground-state energy of the molecule, which is usually a singlet state. This state represents the energies...
Hückel's Rule Diagram of π MOs: Frost Circle01:08

Hückel's Rule Diagram of π MOs: Frost Circle

The Frost circle or the inscribed polygon method is a graphical method for determining the relative energies of π molecular orbitals (MOs) for planar, fully conjugated, and monocyclic compounds. This method was first described by A. A. Frost and Boris Musulin in 1953.
A Frost circle is constructed by drawing a polygon whose number of edges is equal to the number of carbons of the given cyclic system, with one of the vertices pointing down. Then, a circle is drawn enclosing the polygon so that...
Collisions in Multiple Dimensions: Introduction01:05

Collisions in Multiple Dimensions: Introduction

It is far more common for collisions to occur in two dimensions; that is, the initial velocity vectors are neither parallel nor antiparallel to each other. Let's see what complications arise from this. The first idea is that momentum is a vector. Like all vectors, it can be expressed as a sum of perpendicular components (usually, though not always, an x-component and a y-component, and a z-component if necessary). Thus, when the statement of conservation of momentum is written for a problem,...

You might also read

Related Articles

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

Sort by
Same author

Protein-Solvent Interface Controls Proton-Coupled Reactivity in Cryptochrome 4a.

Journal of the American Chemical Society·2026
Same author

Electron transfer, diabatic couplings, and vibronic energy gaps in a phase space electronic structure framework.

The Journal of chemical physics·2026
Same author

Interference-Limited Absorption in Dense Molecular Nanolayers Near Reflecting Surfaces.

The journal of physical chemistry letters·2026
Same author

Phase Space Electronic Structure Theory: From Diatomic Lambda-Doubling to Macroscopic Einstein-de Haas.

The journal of physical chemistry letters·2026
Same author

Marcus Theory and The Condon Approximation Revisited II: The Horror of Triplet Energy Transfer.

Journal of chemical theory and computation·2026
Same author

Marcus Theory and the Condon Approximation Revisited I: E-SHAKE and Seam Sampling.

Journal of chemical theory and computation·2026

Related Experiment Video

Updated: May 28, 2026

Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform
05:39

Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform

Published on: August 2, 2019

Fewest-switches surface hopping and decoherence in multiple dimensions.

Joseph E Subotnik1

  • 1Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, United States. subotnik@sas.upenn.edu

The Journal of Physical Chemistry. A
|October 15, 2011
PubMed
Summary
This summary is machine-generated.

This study extends the augmented fewest-switches surface-hopping (A-FSSH) algorithm to handle more than two electronic states, improving decoherence in quantum dynamics simulations. The enhanced method shows improved results for complex molecular systems.

More Related Videos

Generation and Coherent Control of Pulsed Quantum Frequency Combs
06:42

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Published on: June 8, 2018

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
10:28

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy

Published on: May 27, 2018

Related Experiment Videos

Last Updated: May 28, 2026

Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform
05:39

Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform

Published on: August 2, 2019

Generation and Coherent Control of Pulsed Quantum Frequency Combs
06:42

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Published on: June 8, 2018

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
10:28

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy

Published on: May 27, 2018

Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • The fewest-switches surface-hopping (FSSH) algorithm is widely used for simulating quantum dynamics.
  • Traditional FSSH suffers from an overcoherence problem, limiting its accuracy.
  • Previous work introduced augmented FSSH (A-FSSH) to address decoherence in two-state systems.

Purpose of the Study:

  • To extend the augmented FSSH (A-FSSH) algorithm to systems with more than two electronic states.
  • To implement and test a new phase correction method for electronic amplitude propagation.
  • To improve the accuracy of quantum dynamics simulations in complex chemical systems.

Main Methods:

  • Extension of the augmented FSSH (A-FSSH) algorithm to multi-state systems.
  • Development and application of a phase correction derived from the quantum Liouville equation.
  • Testing the enhanced A-FSSH with new model problems involving multiple electronic and nuclear dimensions.

Main Results:

  • The extended A-FSSH algorithm successfully incorporates decoherence for systems with multiple electronic states.
  • The new phase correction method significantly improves simulation results in specific cases.
  • The approach allows for natural separation of wave packets under different forces.

Conclusions:

  • The multi-state A-FSSH algorithm provides a more accurate and robust method for quantum dynamics simulations.
  • The phase correction is crucial for accurate electronic amplitude propagation in complex systems.
  • This work advances the capability of computational methods for studying non-adiabatic processes in chemistry.