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3 - Full Quantum Effects in Chemistry

Published online by Cambridge University Press:  24 April 2026

Enge Wang
Affiliation:
Peking University, Beijing
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Summary

This chapter explores the significant influence of full quantum effects on chemical reactions, surpassing the framework of classical transition-state theory (TST). For light element systems (e.g., H2, O2), quantum tunneling, vibration, and electron–nucleus quantum coupling have decisive impacts on the reaction process. Advancements in reaction rate theory incorporate tunneling and zero-point energy into TST, while the field waits for the development of a more comprehensive TST that precisely treats full quantum effects. Nuclear quantum effect is critical in hydrogen dynamics at room temperatures (even above 500 K), ultracold reactions, penning discharge, nonclassical product formation in organic reactions, performance improvement in electrolysis utilizing kinetic isotope effects (e.g., in aqueous batteries), and biochemical reactions. Quantum tunneling is likely to facilitate the origin of life at its early stage by increasing the rate of forming organic molecules. Nonadiabatic effects (NAEs) manifest in altering electronic eigenstate population (e.g., relaxation dynamics) and dynamic nuclear transfer between split potential energy surfaces (e.g., chlorine–hydrogen collision, water photodissociation), demonstrated or indicated by experiment or theoretical calculation.

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  • Full Quantum Effects in Chemistry
  • Enge Wang, Peking University, Beijing
  • Book: Full Quantum Effects in Condensed Matter Physics
  • Online publication: 24 April 2026
  • Chapter DOI: https://doi.org/10.1017/9781009563901.004
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  • Full Quantum Effects in Chemistry
  • Enge Wang, Peking University, Beijing
  • Book: Full Quantum Effects in Condensed Matter Physics
  • Online publication: 24 April 2026
  • Chapter DOI: https://doi.org/10.1017/9781009563901.004
Available formats
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Save book to Google Drive

To save content items to your account, please confirm that you agree to abide by our usage policies. If this is the first time you use this feature, you will be asked to authorise Cambridge Core to connect with your account. Find out more about saving content to Google Drive.

  • Full Quantum Effects in Chemistry
  • Enge Wang, Peking University, Beijing
  • Book: Full Quantum Effects in Condensed Matter Physics
  • Online publication: 24 April 2026
  • Chapter DOI: https://doi.org/10.1017/9781009563901.004
Available formats
×