umu.sePublications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • 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
Nuclear and electron spin relaxation in paramagnetic complexes in solution: Effects of the quantum nature of molecular vibrations
Umeå University, Faculty of Science and Technology, Chemistry.
2004 (English)In: The Journal of Chemical Physics, Vol. 121, no 5, 2215-27 p.Article in journal (Refereed) Published
Abstract [en]

A model of the paramagnetic relaxation enhancement is developed in terms of electron-spin relaxation caused by the zero-field splitting (ZFS) fluctuating in time due to a coupling between the electron-spin variables and quantum vibrations. The ZFS interaction provides a coupling between the electron-spin variables and vibrational degrees of freedom, and is represented as a Taylor series expansion in a set of vibrational modes (normal coordinates). A two-level harmonic oscillator subsystem is assumed, and the electron-spin relaxation associated with T2V and T1V vibrational relaxation is considered. The description of vibrationally induced electron-spin dynamics is incorporated into the calculations of the paramagnetic relaxation enhancement by the Solomon–Bloembergen–Morgan approach as well as in the framework of the general slow-motion theory. The theoretical predictions are compared with the experimental paramagnetic relaxation enhancement values for the Ni(H2O) complex in aqueous solution. The parameters required by the model are obtained from quantum chemical and molecular dynamics studies. Comparison is made between the current model and its recently published classical counterpart.

Place, publisher, year, edition, pages
2004. Vol. 121, no 5, 2215-27 p.
Identifiers
URN: urn:nbn:se:umu:diva-14770DOI: doi:10.1063/1.1768168OAI: oai:DiVA.org:umu-14770DiVA: diva2:154442
Available from: 2007-06-18 Created: 2007-06-18 Last updated: 2011-01-12Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Authority records BETA

Westlund, Per-Olof

Search in DiVA

By author/editor
Westlund, Per-Olof
By organisation
Chemistry

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 47 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • 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