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

A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering.

Bin Zhao1, Uwe Manthe1

  • 1Theoretische Chemie, Fakultät für Chemie, Universität Bielefeld, Universitätsstr. 25, D-33615 Bielefeld, Germany.

The Journal of Chemical Physics
|October 17, 2017
PubMed
Summary

A new transition-state based rotational sudden (TSRS) approximation accurately calculates reaction cross sections using only J=0 data. This method improves upon existing J-shifting schemes for chemical reactions.

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

Symmetries in the multi-configurational time-dependent Hartree wavefunction representation and propagation.

The Journal of chemical physics·2021
Same author

Direct product-type grid representations for angular coordinates in extended space and their application in the MCTDH approach.

The Journal of chemical physics·2021
Same author

Non-adiabatic transitions in the reaction of fluorine with methane.

The Journal of chemical physics·2020
Same author

The multi-configurational time-dependent Hartree approach in optimized second quantization: Imaginary time propagation and particle number conservation.

The Journal of chemical physics·2020
Same author

Vibronic coupling in the F·CH<sub>4</sub> prereactive complex.

The Journal of chemical physics·2019
Same author

Vibronically and spin-orbit coupled diabatic potentials for X(<sup>2</sup>P) + CH<sub>4</sub> → HX + CH<sub>3</sub> reactions: Neural network potentials for X = Cl.

The Journal of chemical physics·2019

Area of Science:

  • Chemical Physics
  • Quantum Mechanics
  • Reaction Dynamics

Background:

  • Accurate calculation of differential and integral cross sections is crucial for understanding chemical reaction dynamics.
  • Existing approximate methods like J-shifting schemes have limitations in accuracy for certain reaction systems.

Purpose of the Study:

  • Introduce and validate a novel transition-state based rotational sudden (TSRS) approximation.
  • Improve the accuracy of calculating cross sections for reactive scattering processes.

Main Methods:

  • Developed the TSRS approximation within the quantum transition state framework.
  • Applied TSRS to calculate integral cross sections for H₂O+H, H₂+OH→H₂O+H, and H₂O+Cl reactions and their isotopomers.
  • Compared TSRS results with accurate close-coupling calculations and other approximate methods.

Related Experiment Videos

Main Results:

  • The scattering frame based TSRS approximation showed higher accuracy than centrifugal sudden and standard J-shifting for the H₂O+H reaction and its isotopomers.
  • TSRS and other approximate methods agreed well with exact calculations for the H₂+OH→H₂O+H and H₂O+Cl reactions.
  • Analysis of the transition state geometry's moment of inertia matrix rationalized the observed accuracy differences.

Conclusions:

  • The TSRS approximation offers a more accurate and efficient approach for calculating cross sections in reactive scattering.
  • The method's accuracy is dependent on the specific reaction system and the contributions to the moment of inertia at the transition state.
  • TSRS provides a valuable advancement in the theoretical treatment of chemical reaction dynamics.