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A partial differential equation for pseudocontact shift

A partial differential equation for pseudocontact shift
A partial differential equation for pseudocontact shift
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.
1463-9076
20184-20189
Charnock, G.T.P.
ae652a26-b302-4713-bc09-b18d0addcb57
Kuprov, Ilya
bb07f28a-5038-4524-8146-e3fc8344c065
Charnock, G.T.P.
ae652a26-b302-4713-bc09-b18d0addcb57
Kuprov, Ilya
bb07f28a-5038-4524-8146-e3fc8344c065

Charnock, G.T.P. and Kuprov, Ilya (2014) A partial differential equation for pseudocontact shift. Physical Chemistry Chemical Physics, 16 (37), 20184-20189. (doi:10.1039/C4CP03106G).

Record type: Article

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.

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Published date: 4 August 2014
Additional Information: Funded by EPSRC: Spin Dynamics - from quantum theory to cancer diagnostics (EP/H003789/1)
Organisations: Computational Systems Chemistry

Identifiers

Local EPrints ID: 369178
URI: http://eprints.soton.ac.uk/id/eprint/369178
ISSN: 1463-9076
PURE UUID: 39989a13-0747-4fcc-bc96-22c978351193
ORCID for Ilya Kuprov: ORCID iD orcid.org/0000-0003-0430-2682

Catalogue record

Date deposited: 29 Sep 2014 11:30
Last modified: 17 Dec 2019 01:38

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