A partial differential equation for pseudocontact shift

G. T.P. Charnock, Ilya Kuprov

Research output: Contribution to journalArticlepeer-review

Abstract

It is demonstrated that pseudocontact shift (PCS), viewed as a scalar or a tensor field in three dimensions, obeys an elliptic partial differential equation with a source term that depends on the Hessian of the unpaired electron probability density. The equation enables straightforward PCS prediction and analysis in systems with delocalized unpaired electrons, particularly for the nuclei located in their immediate vicinity. It is also shown that the probability density of the unpaired electron may be extracted, using a regularization procedure, from PCS data.

Original languageEnglish
Pages (from-to)20184-20189
Number of pages6
JournalPhysical Chemistry Chemical Physics
Volume16
Issue number37
DOIs
StatePublished - 27 Aug 2014
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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