Nuclear spin optical rotation and Faraday effect in gaseous and liquid water

The Journal of Chemical Physics
Teemu S PennanenJuha Vaara

Abstract

Nuclear spin optical rotation (NSOR) of linearly polarized light, due to the nuclear spins through the Faraday effect, provides a novel probe of molecular structure and could pave the way to optical detection of nuclear magnetization. We determine computationally the effects of the liquid medium on NSOR and the Verdet constant of Faraday rotation (arising from an external magnetic field) in water, using the recently developed theory applied on a first-principles molecular dynamics trajectory. The gas-to-liquid shifts of the relevant antisymmetric polarizability and, hence, NSOR magnitude are found to be -14% and -29% for (1)H and (17)O nuclei, respectively. On the other hand, medium effects both enhance the local electric field in water and, via bulk magnetization, the local magnetic field. Together these two effects partially cancel the solvation influence on the single-molecular property. We find a good agreement for the hydrogen NSOR with a recent pioneering experiment on H(2)O(l).

References

Sep 15, 1988·Physical Review A: General Physics·A D Becke
Apr 15, 1993·Physical Review. B, Condensed Matter·K LaasonenD Vanderbilt
Nov 25, 1985·Physical Review Letters·R Car, M Parrinello
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Jan 19, 2006·Journal of Computational Chemistry·Pekka Manninen, Juha Vaara
Sep 1, 2006·Nature·I M SavukovM V Romalis
Jun 2, 2007·The Journal of Physical Chemistry. a·Brendan C Mort, Jochen Autschbach
Sep 4, 2008·Physical Review Letters·A K Soper, C J Benmore
Dec 3, 2008·The Journal of Chemical Physics·Suvi IkäläinenJuha Vaara
Oct 26, 2010·The Journal of Chemical Physics·Daniela PaglieroCarlos A Meriles
Jan 15, 2011·Physical Review Letters·Suvi IkäläinenJuha Vaara
Nov 22, 2011·Proceedings of the National Academy of Sciences of the United States of America·Daniela Pagliero, Carlos A Meriles
Jan 10, 2012·Journal of Chemical Theory and Computation·Suvi IkäläinenJuha Vaara

❮ Previous
Next ❯

Citations

Mar 22, 2013·The Journal of Chemical Physics·Juha VaaraJukka Jokisaari
Jan 21, 2014·The Journal of Chemical Physics·Li-juan Fu, Juha Vaara
Jun 8, 2013·The Journal of Chemical Physics·Li-juan Fu, Juha Vaara
Apr 10, 2014·The Journal of Chemical Physics·Juha VaaraSonia Coriani
Mar 10, 2015·The Journal of Chemical Physics·Tuomas P RossiRisto M Nieminen
Oct 25, 2014·Chemical Communications : Chem Comm·Michal StrakaJuha Vaara
Dec 10, 2014·Journal of Computational Chemistry·Susi Lehtola
May 28, 2014·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Li-Juan Fu, Juha Vaara
Aug 11, 2020·Physical Chemistry Chemical Physics : PCCP·Petr Štěpánek
Apr 2, 2015·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Fang ChenDong-ming Chen
May 31, 2019·Physical Chemistry Chemical Physics : PCCP·Petr Štěpánek, Sonia Coriani
Aug 28, 2019·The Journal of Physical Chemistry Letters·Petr Štěpánek, Anu M Kantola
Feb 7, 2013·The Journal of Physical Chemistry Letters·Junhui ShiMichael V Romalis

❮ Previous
Next ❯

Methods Mentioned

BETA
nuclear magnetic resonance

Software Mentioned

Verdet
NSOR
HSOR
DALTON

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.

Related Papers

The Journal of Chemical Physics
Li-juan Fu, Juha Vaara
Proceedings of the National Academy of Sciences of the United States of America
D Pagliero, C A Meriles
Physical Review Letters
Suvi IkäläinenJuha Vaara
The Journal of Chemical Physics
Suvi IkäläinenJuha Vaara
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
Guo-hua YaoFan-chen Liu
© 2021 Meta ULC. All rights reserved