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

Electron-proton correlation for hydrogen tunneling systems.

Michael V Pak1, Sharon Hammes-Schiffer

  • 1Department of Chemistry, 152 Davey Laboratory, Pennsylvania State University, University Park, Pennsylvania 16802, USA.

Physical Review Letters
|April 20, 2004
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

Extended Lagrangian molecular dynamics on vibronic surfaces in the nuclear-electronic orbital framework.

The Journal of chemical physics·2026
Same author

General Expression for Vibronic Coupling in Proton-Coupled Energy Transfer.

Journal of chemical theory and computation·2026
Same author

Capturing nuclear quantum effects in high-pressure superconducting hydrides and ice with nuclear-electronic orbital theory.

Proceedings of the National Academy of Sciences of the United States of America·2026
Same author

Proton-Coupled Electron and Energy Transfer in Molecular Triads.

Accounts of chemical research·2026
Same author

Nuclear-electronic orbital quasiclassical trajectory method for vibrational spectroscopy.

The Journal of chemical physics·2026
Same author

Initialization with a Fock state cavity mode in real-time nuclear-electronic orbital polariton dynamics.

The Journal of chemical physics·2026

Hydrogen tunneling, crucial in chemistry and biology, requires advanced methods. Multiconfigurational approaches are vital for accurately describing electron-proton correlation in these systems.

Area of Science:

  • Quantum chemistry
  • Chemical physics
  • Biophysical chemistry

Background:

  • Hydrogen tunneling is a fundamental quantum mechanical process impacting chemical reactions and biological functions.
  • Accurate modeling of hydrogen tunneling is essential for understanding reaction mechanisms and enzyme catalysis.

Purpose of the Study:

  • To investigate the adequacy of single-configuration wave functions for hydrogen tunneling.
  • To propose a suitable theoretical framework for describing electron-proton correlation in tunneling systems.

Main Methods:

  • Utilizing a multiconfigurational nuclear-electronic orbital (MC-NEO) approach.
  • Comparing single-configuration vs. state-averaged multiconfigurational methods.

Main Results:

Related Experiment Videos

  • Single-configuration wave functions fail to capture essential electron-proton correlation for hydrogen tunneling.
  • The proposed state-averaged MC-NEO method shows promise for delocalized nuclear-electronic wave functions.

Conclusions:

  • Advanced multiconfigurational methods are necessary for accurate hydrogen tunneling simulations.
  • The state-averaged MC-NEO approach offers a practical pathway to improved theoretical descriptions.