Assessing Constrained Nuclear–Electronic Orbital Theory for the Floppy <b>CH</b> <sub>5</sub> <sup>+</sup> Ion: Geometry-Dependent Zero-Point Effects on Structure, Hydrogen Rearrangement Dynamics, and Simulated IR Spectra

, while also highlighting the challenges and shortcomings of this classical-trajectory-based method in a system where fully quantum nuclear effects beyond zero-point effects are important.

Authors

E Sibert
Zehua Chen (ORCID: https://orcid.org/0000-0002-1839-5034)
Yuzhe Zhang (ORCID: https://orcid.org/0009-0004-1819-1279)
Yiwen Wang (ORCID: https://orcid.org/0009-0008-6523-6336)
Yang Yang (ORCID: https://orcid.org/0000-0001-8572-5155)

Institutions

University of Wisconsin–Madison (US)

Publication Details

Journal: The Journal of Physical Chemistry A
Published: 2026-07-27
DOI: https://doi.org/10.1021/acs.jpca.6c01211
Primary Topic: Advanced Chemical Physics Studies
Type: article
Field-Weighted Citation Impact: 0.00

Funders

National Science Foundation

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article

Assessing Constrained Nuclear–Electronic Orbital Theory for the Floppy CH ₅ ⁺ Ion: Geometry-Dependent Zero-Point Effects on Structure, Hydrogen Rearrangement Dynamics, and Simulated IR Spectra

E Sibert, Zehua Chen, Yuzhe Zhang, Yiwen Wang et al.

Jul 27, 2026

The Journal of Physical Chemistry A

Advanced Chemical Physics Studies

article

Assessing Constrained Nuclear–Electronic Orbital Theory for the Floppy CH ₅ ⁺ Ion: Geometry-Dependent Zero-Point Effects on Structure, Hydrogen Rearrangement Dynamics, and Simulated IR Spectra

E Sibert, Zehua Chen, Yuzhe Zhang, Yiwen Wang, Yang Yang

July 27, 2026article en

Abstract

, while also highlighting the challenges and shortcomings of this classical-trajectory-based method in a system where fully quantum nuclear effects beyond zero-point effects are important.

The Journal of Physical Chemistry A

University of Wisconsin–Madison (US)

National Science Foundation

Openalex Percentile: Top 11%

Advanced Chemical Physics Studies

DOI Open Access PDF OpenAlex

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