A model electronic Hamiltonian to study low-lying electronic states of [Fe(bpy)3]2+ in aqueous solution

The Journal of Chemical Physics
Satoru Iuchi

Abstract

A simple model electronic Hamiltonian to describe the potential energy surfaces of several low-lying d-d states of the [Fe(bpy)(3)](2+) complex is developed for use in molecular dynamics (MD) simulation studies. On the basis of a method proposed previously for first-row transition metal ions in aqueous solution, the model Hamiltonian is constructed using density functional theory calculations for the lowest singlet and quintet states. MD simulations are then carried out for the two spin states in aqueous solution in order to examine the performance of the model Hamiltonian. The simulation results indicate that the present model electronic Hamiltonian reasonably describes the potential energy surfaces of the two spin states of the aqueous [Fe(bpy)(3)](2+) system, while retaining sufficient simplicity for application in simulation studies on excited state dynamics.

References

Feb 1, 1996·Journal of Molecular Graphics·W HumphreyK Schulten
Jun 1, 1996·Journal of Molecular Graphics·W Smith, T R Forester
Mar 1, 1985·Physical Review A: General Physics·W G Hoover
Oct 24, 2001·Inorganic Chemistry·Peter BrandtPer-Ola Norrby
Sep 10, 2003·Journal of Computational Chemistry·M B DarkhovskiiA L Tchougréeff
Apr 30, 2004·Journal of Computational Chemistry·Junmei WangDavid A Case
Jun 22, 2005·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Latévi Max Lawson DakuMark Earl Casida
Jul 30, 2005·The Journal of Chemical Physics·Satoru IuchiShigeki Kato
Feb 7, 2006·Journal of Molecular Graphics & Modelling·Junmei WangDavid A Case
Jun 15, 2007·Journal of the American Chemical Society·Wojciech GaweldaMajed Chergui
Sep 25, 2008·Journal of the American Chemical Society·Belén OrdejónCarmen Sousa
Dec 17, 2008·Journal of the American Chemical Society·Nicolas SuaudNathalie Guihéry
May 14, 2009·The Journal of Physical Chemistry. B·Marc-Etienne MoretUrsula Rothlisberger
Mar 17, 2010·Chemistry : a European Journal·Coen de Graaf, Carmen Sousa

❮ Previous
Next ❯

Citations

Sep 19, 2012·Dalton Transactions : an International Journal of Inorganic Chemistry·Majed Chergui
Nov 2, 2014·Dalton Transactions : an International Journal of Inorganic Chemistry·Alex DomingoCoen de Graaf
Dec 16, 2017·Physical Chemistry Chemical Physics : PCCP·Yoshihiro MatsumuraHirofumi Sato

❮ Previous
Next ❯

Software Mentioned

AMBER
GAFF
DL
GAMESS
POLY

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

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
Matthias Bauer, Helmut Bertagnolli
Social Science & Medicine
R E Joyce, C L Hunt
© 2022 Meta ULC. All rights reserved