Ring-Polymer Approaches to Instanton Theory
Inspired by the success of ring-polymer molecular dynamics (RPMD), we derive a transition-state-theory version (RPTST) with an optimal dividing surface which is, in general, conical. This explains why centroid-based quantum TSTs are inaccurate for asymmetric barriers at low temperatures. The geometry of the ring-polymer transition state describes a finite-difference approximation to the semi-classical instanton trajectory. Based on this, a new practical method for locating multidimensional instantons is proposed, by computing saddle points on the ring-polymer surface, and a method for computing the reaction rate constant is derived based o…
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Produktdetails
- ISBN: 978-3-659-29520-1
- EAN: 9783659295201
- Produktnummer: 37744207
- Verlag: LAP Lambert Academic Publishing
- Sprache: Englisch
- Erscheinungsjahr: 2012
- Seitenangabe: 196 S.
- Masse: H22.0 cm x B15.0 cm x D1.2 cm 310 g
- Abbildungen: Paperback
- Gewicht: 310
Über den Autor
Jeremy Richardson is a theoretical research chemist who studied at Pembroke College, Cambridge and received his PhD in 2012. He is now pursuing an academic career in Germany.
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