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 Experiment Videos

Short-time dynamics through conical intersections in macrosystems. I. Theory: effective-mode formulation.

Etienne Gindensperger1, Irene Burghardt, Lorenz S Cederbaum

  • 1Theoretische Chemie, Universität Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg, Germany. etienne@tc.pci.uni-heidelberg.de

The Journal of Chemical Physics
|April 22, 2006
PubMed
Summary
This summary is machine-generated.

Related Concept Videos

You might also read

Related Articles

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

Sort by
Same author

Multiconfigurational Gaussian wavepacket simulations of exciton diffusion in semiconducting polymer chains: Efficient finite-temperature simulations with Langevin driving.

The Journal of chemical physics·2026
Same author

Excitation Energy Transfer in an Intermediate Regime: A Multiconfigurational Gaussian Wavepacket Study of a Light-Harvesting Supramolecular Dyad.

The journal of physical chemistry letters·2026
Same author

Reduced density matrices and phase-space distributions in thermofield dynamics.

The Journal of chemical physics·2026
Same author

Tracking the Complex Dynamics of Electron-Transfer-Mediated Decay in Real Space and Time.

Journal of the American Chemical Society·2026
Same author

Dynamics of Electron-Transfer-Mediated Decay in a Weakly Bound Trimer.

Journal of chemical theory and computation·2025
Same author

Optimization of vibrationally promoted electronic resonance (VIPER) excitation.

Physical chemistry chemical physics : PCCP·2025
Same journal

Metastable excited states of iodide-alkyl halide cluster anions: Insights from photodetachment spectroscopy and non-Hermitian quantum chemistry.

The Journal of chemical physics·2026
Same journal

Pressure-induced thermal expansion anomalies in dhcp iron hydride associated with magnetoelastic coupling.

The Journal of chemical physics·2026
Same journal

Seniority eigenstate configuration interaction.

The Journal of chemical physics·2026
Same journal

A data-driven modeling study on the accurate identification of Doppler-free saturated absorption spectra in diatomic tellurium (130Te2).

The Journal of chemical physics·2026
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
See all related articles

This study simplifies complex molecular dynamics by identifying key effective modes that govern short-time behavior near conical intersections. This approach aids in understanding the essential components of large nuclear systems.

Area of Science:

  • Quantum Chemistry
  • Chemical Physics
  • Theoretical Chemistry

Background:

  • Investigating the short-time dynamics of molecular systems near conical intersections is crucial for understanding chemical reactions.
  • Large nuclear systems with many degrees of freedom present significant computational challenges.

Purpose of the Study:

  • To investigate the short-time dynamics of a macrosystem undergoing a conical intersection.
  • To derive and analyze the properties of an effective Hamiltonian for such systems.

Main Methods:

  • Decomposition of the macrosystem into a 'system' and an 'environment' part.
  • Introduction of an orthogonal transformation to identify effective nuclear modes.
  • Derivation and analysis of the effective Hamiltonian.

Related Experiment Videos

Main Results:

  • Identification of a subset of three effective modes that directly couple to the electronic subsystem.
  • These effective modes, along with system modes, govern short-time dynamics.
  • Remaining environmental modes influence dynamics at longer timescales.

Conclusions:

  • The derived effective Hamiltonian provides a simplified yet accurate description of short-time dynamics.
  • This method offers insights into the behavior of complex molecular systems near conical intersections.
  • Topological aspects and special cases of the effective Hamiltonian are discussed.