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- W99571284 abstract "Chemistry that takes place exclusively in the ground electronic state can be well described by a reaction path in which the reactants pass over a transition state to the products. After photoexcitation, a molecule is in an excited electronic state and new topographical features joining different states, known as conical intersections, also need to be considered to describe the time-evolution from reactants to products. These intersections are due to the coupling between electrons and nuclei. In addition to providing new pathways, they provide a quantum-mechanical phase to the system which means that to describe the nuclear motion properly methods are required that include the resulting quantum-mechanical coherences in the nuclear motion. In this chapter, we review the nature and topography of conical intersections and simulation methods that have been developed to describe a molecule passing through one. These range from the full solution of the time-dependent Schrödinger equation to approximate methods based on Newtonian mechanics. Using examples the advantages and disadvantages of each are discussed." @default.
- W99571284 created "2016-06-24" @default.
- W99571284 creator A5026931035 @default.
- W99571284 creator A5034965615 @default.
- W99571284 creator A5073473382 @default.
- W99571284 date "2013-12-23" @default.
- W99571284 modified "2023-09-25" @default.
- W99571284 title "Non-adiabatic Photochemistry: Ultrafast Electronic State Transitions and Nuclear Wavepacket Coherence" @default.
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- W99571284 doi "https://doi.org/10.1007/978-3-642-45290-1_7" @default.
- W99571284 hasPublicationYear "2013" @default.
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