uu.seUppsala University Publications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Conundrums in Chemical Physics
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
2013 (English)In: Advances in Quantum Chemistry, Elsevier, 2013, 31-111 p.Chapter in book (Refereed)
Abstract [en]

In this review, we identify several fundamental concepts and models that have been challenging to students and teachers: (1) the Marcus theory of electron transfer reactions; (2) the Landau-Zener model for diabatic transitions; (3) the concept of reaction path curvature as illustrated by the affine transformation; and (4) a progression of stochastic models: the Langevin equation, the Fokker-Planck equation, and Kramers' theory of phase space diffusion as embodied in the Klein-Kramers equation. The gravamen of the work is the connection between Kramers' version of Transition State theory in the context of phase space diffusion. These classical concepts are then transferred to the realm of quantum chemistry, where we outline a program for tracking ensembles of time-dependent wave functions in analogy with their classical counterparts by means of a superoperator space and a Trace Algebra.

Place, publisher, year, edition, pages
Elsevier, 2013. 31-111 p.
Series
Advances in Quantum Chemistry, ISSN 0065-3276 ; 66
National Category
Natural Sciences
Identifiers
URN: urn:nbn:se:uu:diva-208456DOI: 10.1016/B978-0-12-408099-7.00002-7ISI: 000323354500003ISBN: 978-0-12-408099-7 (print)OAI: oai:DiVA.org:uu-208456DiVA: diva2:652630
Available from: 2013-10-01 Created: 2013-10-01 Last updated: 2013-10-01Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Authority records BETA

Caldwell, Dennis

Search in DiVA

By author/editor
Caldwell, Dennis
By organisation
Theoretical Chemistry
Natural Sciences

Search outside of DiVA

GoogleGoogle Scholar

doi
isbn
urn-nbn

Altmetric score

doi
isbn
urn-nbn
Total: 762 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf