Produktbild
Jeremy O. Richardson

Ring-Polymer Approaches to Instanton Theory

Buch

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… Mehr

CHF 92.00

Preise inkl. MwSt. und Versandkosten (Portofrei ab CHF 40.00)

Versandfertig innerhalb 1-3 Werktagen

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.

Bewertungen


0 von 0 Bewertungen

Geben Sie eine Bewertung ab!

Teilen Sie Ihre Erfahrungen mit dem Produkt mit anderen Kunden.