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Four-component relativistic density functional theory with the polarisable continuum model: application to EPR parameters and paramagnetic NMR shifts

Permanent link
https://hdl.handle.net/10037/10764
DOI
https://doi.org/10.1080/00268976.2016.1239846
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Date
2016-01-01
Type
Journal article
Tidsskriftartikkel
Peer reviewed

Author
Di Remigio, Roberto; Repisky, Michal; Komorovsky, Stanislav; Hrobárik, Peter; Frediani, Luca; Ruud, Kenneth
Abstract
The description of chemical phenomena in solution is as challenging as it is im- portant for the accurate calculation of molecular properties. Here, we present the implementation of the polarizable continuum model (PCM) in the four-component Dirac–Kohn–Sham density functional theory framework, o ↵ ering a cost-e ↵ ective way to concurrently model solvent and relativistic e ↵ ects. The implementation is based on the matrix representation of the Dirac–Coulomb Hamiltonian in the basis of restricted kinetically balanced Gaussian-type functions, exploiting a non-collinear Kramers unrestricted formalism implemented in the program ReSpect ,andthein- tegral equation formalism of the PCM (IEF-PCM) available through the standalone library PCMSolver . Calculations of EPR parameters ( g -tensors and hyperfine cou- pling A -tensors), as well as of the temperature-dependent contribution to paramag- netic NMR (pNMR) shifts, are presented to validate the model and to demonstrate the importance of taking both relativistic and solvent e ↵ ects into account for mag- netic properties. As shown for selected Ru and Os complexes, the solvent shifts may amount to as much as 25% of the gas-phase values for g -tensor components and even more for pNMR shifts in some extreme cases.
Description
Source:http://dx.doi.org/10.1080/00268976.2016.1239846
Publisher
Taylor & Francis: STM, Behavioural Science and Public Health Titles. Molecular Physics
Citation
Di Remigio RDR, Repisky M, Komorovsky S, Hrobárik P, Frediani L, Ruud K. Four-component relativistic density functional theory with the polarisable continuum model: application to EPR parameters and paramagnetic NMR shifts. Molecular Physics. 2016;115:214-227
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