Chapter 8: Semiclassical Multidimensional Tunnelling Calculations

Research output: Chapter in Book/Report/Conference proceedingChapter

Abstract

It is now recognized that the calculation of tunnelling probabilities in chemical reactions must include multidimensional effects, in particular, (i) the change in quantized vibrational energies as the system progresses along the reaction coordinate and (ii) corner cutting due to the curvature of the reaction paths in isoinertial coordinates. It is now possible to calculate tunnelling probabilities accurately and efficiently using semiclassical methods that include these effects. This chapter reviews the methods for doing this that have been included in the Polyrate and Pilgrim computer programs, in particular, small-curvature tunnelling, large-curvature tunnelling, optimized multidimensional tunnelling, and least-action tunnelling.

Original languageEnglish (US)
Title of host publicationTunnelling in Molecules
Subtitle of host publicationNuclear Quantum Effects from Bio to Physical Chemistry
EditorsJohannes Kastner, Sebastian Kozuch
PublisherRoyal Society of Chemistry
Pages261-282
Number of pages22
Edition18
DOIs
StatePublished - 2021

Publication series

NameRSC Theoretical and Computational Chemistry Series
Number18
Volume2021-January
ISSN (Print)2041-3181
ISSN (Electronic)2041-319X

Bibliographical note

Funding Information:
This work was supported in part by the U.S. Department of Energy, Office of Basic Energy Sciences under Award DE-SC0015997.

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