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Transition-state theory, also known as activated-complex theory, provides a molecular-level explanation of reaction rates in both gas-phase and solution-phase reactions. It extends earlier kinetic models by considering the formation of a short-lived, high-energy configuration during a reaction.The progress of a chemical reaction can be represented using a reaction profile, which plots potential energy against the reaction coordinate. As two reactant molecules approach one another, their...
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Related Experiment Video

Updated: May 22, 2026

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

Excited state dynamics with quantum trajectories.

Basile F E Curchod1, Ursula Rothlisberger, Ivano Tavernelli

  • 1EPFL SB ISIC LCBC BCH 4107, Bâtiment de chimie UNIL, CH-1015 Lausanne, Switzerland.

Chimia
|May 23, 2012
PubMed
Summary
This summary is machine-generated.

This study explores nuclear quantum dynamics beyond the Born-Oppenheimer approximation using quantum trajectories. The NABDY method, combined with DFT and LR-TDDFT, enables on-the-fly nonadiabatic quantum dynamics simulations.

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Area of Science:

  • Quantum chemistry
  • Theoretical chemistry
  • Computational physics

Background:

  • Simulating nuclear quantum dynamics beyond the Born-Oppenheimer approximation is computationally challenging.
  • Accurate treatment of nonadiabatic effects is crucial for understanding chemical reactions and molecular properties.

Purpose of the Study:

  • To present and evaluate the NABDY (NonAdiabaticBohmianDYnamics) method for simulating nuclear quantum dynamics.
  • To implement on-the-fly nonadiabatic quantum dynamics calculations using DFT and LR-TDDFT.

Main Methods:

  • Quantum trajectories are employed to represent nuclear wavepackets.
  • The NABDY method is utilized within the adiabatic representation of electronic states.
  • Density Functional Theory (DFT) and Linear-Response Time-Dependent DFT (LR-TDDFT) are coupled for electronic structure calculations.

Main Results:

  • The NABDY method successfully performs on-the-fly nonadiabatic quantum dynamics simulations.
  • Numerical test systems demonstrate the feasibility and application of the approach.

Conclusions:

  • The developed method provides a viable route for studying complex quantum dynamics beyond the Born-Oppenheimer approximation.
  • Current limitations and potential improvements for the NABDY method are identified.