Density functional restricted-unrestricted approach for nonlinear properties: application to electron paramagnetic resonance parameters of square planar copper complexes

The Journal of Chemical Physics
Zilvinas RinkeviciusOlav Vahtras

Abstract

The density functional restricted-unrestricted approach for treatments of spin polarization effects in molecular properties using spin restricted Kohn-Sham theory has been extended from linear to nonlinear properties. It is shown that the spin polarization contribution to a nonlinear property has the form of a quadratic response function that includes the zero-order Kohn-Sham operator, in analogy to the lower order case where the spin polarization correction to an expectation value has the form of a linear response function. The developed approach is used to formulate new schemes for computation of electronic g-tensors and hyperfine coupling constants, which include spin polarization effects within the framework of spin restricted Kohn-Sham theory. The proposed computational schemes are in the present work employed to study the spin polarization effects on electron paramagnetic resonance spin Hamiltonian parameters of square planar copper complexes. The obtained results indicate that spin polarization gives rise to sizable contributions to the hyperfine coupling tensor of copper in all investigated complexes, while the electronic g-tensors of these complexes are only marginally affected by spin polarization and other factors, s...Continue Reading

References

Sep 15, 1988·Physical Review A: General Physics·A D Becke
Jun 15, 1986·Physical Review. B, Condensed Matter·J P Perdew
Jul 23, 2004·The Journal of Chemical Physics·Alexei V ArbuznikovMartin Kaupp
Oct 16, 2004·The Journal of Chemical Physics·Zilvinas RinkeviciusHans Agren
Aug 3, 2005·Dalton Transactions : an International Journal of Inorganic Chemistry·Jesper BendixThomas Weyhermüller
May 13, 2006·The Journal of Chemical Physics·Corneliu I OpreaHans Agren
Jul 1, 2006·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Hélène Bolvin
Jun 15, 2007·The Journal of Chemical Physics·Aron J CohenNicholas C Handy
Jul 25, 2007·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Steven VancoillieKristine Pierloot
Dec 25, 2007·The Journal of Chemical Physics·Iris TheophilouA K Theophilou

❮ Previous
Next ❯

Citations

May 18, 2010·The Journal of Physical Chemistry. B·Steven VancoillieLubomír Rulísek
May 13, 2014·Journal of Chemical Theory and Computation·Taye B DemissiePawel M Kozlowski
Apr 10, 2015·Physical Chemistry Chemical Physics : PCCP·Emma CarterDamien M Murphy
Nov 11, 2010·Physical Chemistry Chemical Physics : PCCP·Xing ChenHans Agren
Aug 10, 2013·Physical Chemistry Chemical Physics : PCCP·Katherine M SharplesDamien M Murphy
Jun 9, 2020·The Journal of Chemical Physics·Jógvan Magnus Haugaard OlsenPatrick Norman
Aug 3, 2019·The Journal of Chemical Physics·Š MasysJ Tamulienė
Oct 11, 2011·Journal of Chemical Theory and Computation·Zilvinas RinkeviciusHans Ågren
Sep 12, 2021·The Journal of Physical Chemistry. a·Šaru Nas MasysZilvinas Rinkevicius

❮ Previous
Next ❯

Methods Mentioned

BETA
electron paramagnetic resonance
three hybrid

Software Mentioned

IGLO
GAMESS
US
BHLYP
DALTON
DFTRU
ROMP2

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.