Quantum <i>versus</i> classical unimolecular fragmentation rate constants and activation energies at finite temperature from direct dynamics simulations-Reference-Cited by-同舟云学术

Quantum versus classical unimolecular fragmentation rate constants and activation energies at finite temperature from direct dynamics simulations

Published:2022 Issue:48 Volume:24 Page:29357-29370
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Angiolari Federica¹^ORCID,Huppert Simon²^ORCID,Spezia Riccardo¹^ORCID

Affiliation:

1. Sorbonne Université, Laboratoire de Chimie Théorique, UMR 7616 CNRS, 4 Place Jussieu, 75005 Paris, France

2. Sorbonne Université, Institut de Nanosciences de Paris, UMR 7588 CNRS, 4 Place Jussieu, 75005 Paris, France

Abstract

We show that ring polymer molecular dynamics is able to include nuclear quantum effects in unimolecular dissociation simulations. In this way, rate constants directly take into account both quantum statistics and anharmonic behavior.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP03809A

Reference80 articles.

1. T.Baer and W. L.Hase , Unimolecular reaction dynamics: theory and experiments , Oxford University Press , New York , 1996

2. E.de Hoffmann and V.Stroobant , Mass Spectrometry. Principles and Applications , Wiley , Chichester, West Sussex, England , 2007

3. J. H.Gross , Mass Spectrometry. A Textbook , Springer , 2004

4. The interpretation of collision-induced dissociation tandem mass spectra of peptides

5. Mass spectrometry of oligosaccharides

Cited by 2 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Extending the competitive threshold collision-induced dissociation of Zn(II) ternary complexes using traveling-wave ion mobility-mass spectrometry;International Journal of Mass Spectrometry;2023-06

2. Environmental and Nuclear Quantum Effects on Double Proton Transfer in the Guanine–Cytosine Base Pair;The Journal of Physical Chemistry Letters;2023-05-30