On the separability of large-amplitude motions in anharmonic frequency calculations

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Title

On the separability of large-amplitude motions in anharmonic frequency calculations

Content partner

University of Canterbury Library

Collection

UC Research Repository

Description

Nuclear vibrational theories based upon the Watson Hamiltonian are ubiquitous in quantum chemistry, but are generally unable to model systems in which the wavefunction can delocalise over multiple energy minima, i.e. molecules that have low-energy torsion and inversion barriers. In a 2019 Chemical Reviews article, Puzzarini et al. note that a common workaround is to simply decouple these problematic modes from all other vibrations in the system during anharmonic frequency calculations. They a...

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Format

Research paper

Research format

Journal article

Date created

2020

Creator

Nejad A / Crittenden, Deborah

URL

https://hdl.handle.net/10092/105261

Related subjects

Physical Sciences / Chemical Sciences / Engineering / Chemical sciences / Theoretical and computational chemistry / Computational chemistry / Theoretical quantum chemistry

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