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Vibrational Conical Intersections as a Mechanism of Ultrafast Vibrational Relaxation


Hamm, Peter; Stock, Gerhard (2012). Vibrational Conical Intersections as a Mechanism of Ultrafast Vibrational Relaxation. Physical Review Letters, 109(17):173201.

Abstract

Presenting true crossings of adiabatic potential energy surfaces, conical intersections are a paradigm of ultrafast and efficient electronic relaxation dynamics. The same mechanism is shown to apply also for vibrational conical intersections, which may occur when two high-frequency modes (such as OH stretch vibrations) are coupled to low-frequency modes (such as hydrogen bonding modes). By derivation of a model Hamiltonian and its parametrization for a concrete example, malonaldehyde, the conditions that such conical intersections occur are identified and the consequences for the vibrational dynamics and spectra are demonstrated.

Abstract

Presenting true crossings of adiabatic potential energy surfaces, conical intersections are a paradigm of ultrafast and efficient electronic relaxation dynamics. The same mechanism is shown to apply also for vibrational conical intersections, which may occur when two high-frequency modes (such as OH stretch vibrations) are coupled to low-frequency modes (such as hydrogen bonding modes). By derivation of a model Hamiltonian and its parametrization for a concrete example, malonaldehyde, the conditions that such conical intersections occur are identified and the consequences for the vibrational dynamics and spectra are demonstrated.

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14 citations in Web of Science®
10 citations in Scopus®
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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:23 October 2012
Deposited On:19 Feb 2013 15:56
Last Modified:05 Apr 2016 16:29
Publisher:American Physical Society
ISSN:0031-9007
Funders:Swiss National Science Foundation (SNF) through the NCCR MUST
Publisher DOI:https://doi.org/10.1103/PhysRevLett.109.173201

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