Chapter 11: Eigenstate Approaches for High Resolution Spectroscopy of Tunnelling in Small Molecular Systems

P. Bryan Changala, Joshua H. Baraban

Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review

Abstract

We describe eigenstate approaches for understanding the spectroscopy and dynamics of tunnelling molecular systems from a high resolution frequency domain perspective. Powerful exact and approximate ab initio rovibrational methods are introduced for treating large-amplitude, anharmonic motion, such as is encountered in tunnelling systems. The utility of these methods is illustrated by several examples from the recent literature, including H2O2, CH3-, gauche-1,4-butadiene, and S1 C2H2. Detailed insights into the structure and dynamics of these tunnelling systems are revealed by the combination of high accuracy theory with careful analysis of high-resolution experimental spectra.

Original languageEnglish
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
Pages377-398
Number of pages22
Edition18
DOIs
StatePublished - 1 Jan 2021

Publication series

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

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