Deconstructing field-induced ketene isomerization through Lagrangian descriptors

Physical Chemistry Chemical Physics : PCCP
Galen T Craven, Rigoberto Hernandez

Abstract

The time-dependent geometrical separatrices governing state transitions in field-induced ketene isomerization are constructed using the method of Lagrangian descriptors. We obtain the stable and unstable manifolds of time-varying transition states as dynamic phase space objects governing configurational changes when the ketene molecule is subjected to an oscillating electric field. The dynamics of the isomerization reaction are modeled through classical trajectory studies on the Gezelter-Miller potential energy surface and an approximate dipole moment model which is coupled to a time-dependent electric field. We obtain a representation of the reaction geometry, over varying field strengths and oscillation frequencies, by partitioning an initial phase space into basins labeled according to which product state is reached at a given time. The borders between these basins are in agreement with those obtained using Lagrangian descriptors, even in regimes exhibiting chaotic dynamics. Major outcomes of this work are: validation and extension of a transition state theory framework built from Lagrangian descriptors, elaboration of the applicability for this theory to periodically- and aperiodically-driven molecular systems, and predicti...Continue Reading

References

Jul 5, 2001·Proceedings of the National Academy of Sciences of the United States of America·T Komatsuzaki, R S Berry
Aug 11, 2005·Physical Review Letters·Thomas BartschT Uzer
Dec 15, 2005·The Journal of Chemical Physics·Thomas BartschRigoberto Hernandez
Feb 1, 1984·Proceedings of the National Academy of Sciences of the United States of America·L P Kadanoff, C Tang
Jul 11, 2006·The Journal of Chemical Physics·Thomas BartschRigoberto Hernandez
Aug 16, 2006·Physical Review Letters·Chun-Biu LiTamiki Komatsuzaki
May 5, 2007·The Journal of Chemical Physics·Shinnosuke KawaiT Uzer
Apr 2, 2009·Chaos·J A Jiménez Madrid, A M Mancho
May 2, 2009·The Journal of Chemical Physics·Gregory S EzraStephen Wiggins
Jun 13, 2009·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Richard P BolandAlan J McKane
Sep 28, 2010·Physical Review Letters·Carolina Mendoza, Ana M Mancho
Sep 28, 2010·Physical Review Letters·Shinnosuke Kawai, Tamiki Komatsuzaki
Jul 1, 1946·Journal of the American Chemical Society·N B HANNAY, C P SMYTH
Jan 19, 2011·The Journal of Chemical Physics·Shinnosuke Kawai, Tamiki Komatsuzaki
Jul 13, 2011·The Journal of Chemical Physics·Manuel IñarreaJ Pablo Salas
Mar 10, 2012·The Journal of Chemical Physics·F RevueltaF Borondo
Apr 21, 2012·Chemistry : a European Journal·Hannah GelmanMartin Gruebele
Jun 21, 2012·The Journal of Chemical Physics·Thomas BartschF Borondo
Dec 13, 2012·The Journal of Chemical Physics·Ali Allahem, Thomas Bartsch
Jun 19, 2013·The Journal of Physical Chemistry. a·Inga S UlusoyRigoberto Hernandez
Apr 10, 2014·The Journal of Chemical Physics·Frédéric A L MauguièreStephen Wiggins
May 16, 2014·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Galen T CravenRigoberto Hernandez
Jul 24, 2014·The Journal of Chemical Physics·Max Platkov, Martin Gruebele
Sep 15, 2014·The Journal of Chemical Physics·Shane W FlynnJason R Green
Oct 15, 2014·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Sanjeeva Balasuriya, Kathrin Padberg-Gehle
Feb 16, 2015·The Journal of Chemical Physics·Jonathan W NicholsJason R Green
Feb 24, 2015·The Journal of Chemical Physics·Galen T CravenRigoberto Hernandez
Jun 5, 2015·The Journal of Physical Chemistry. a·Zeb C KramerStephen Wiggins
Oct 3, 2015·Chaos·John GuckenheimerBjörn Sandstede
Nov 10, 2015·Physical Review Letters·Galen T Craven, Rigoberto Hernandez

❮ Previous
Next ❯

Citations

Apr 5, 2017·Annual Review of Physical Chemistry·Frédéric A L MauguièreStephen Wiggins
Jun 22, 2016·Physical Chemistry Chemical Physics : PCCP·Andrej Junginger, Rigoberto Hernandez
Jun 16, 2016·Physical Chemistry Chemical Physics : PCCP·Andrej JungingerRigoberto Hernandez
Apr 29, 2020·Physical Chemistry Chemical Physics : PCCP·Yutaka NagahataRigoberto Hernandez
Aug 24, 2017·The Journal of Chemical Physics·F RevueltaRigoberto Hernandez
Jan 3, 2020·The Journal of Chemical Physics·Matthias FeldmaierRigoberto Hernandez
Feb 2, 2018·Physical Chemistry Chemical Physics : PCCP·Sarbani Patra, Srihari Keshavamurthy
Sep 28, 2017·Physical Review. E·Galen T CravenRigoberto Hernandez
Mar 20, 2021·Physical Review. E·Johannes ReiffRigoberto Hernandez
Feb 8, 2019·The Journal of Physical Chemistry. B·Matthias FeldmaierRigoberto Hernandez

❮ Previous
Next ❯

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

Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics
B S Helmkamp, D A Browne
© 2022 Meta ULC. All rights reserved