Final state-resolved mode specificity in HX + OH → X + H2O (X = F and Cl) reactions: a quasi-classical trajectory study

The Journal of Chemical Physics
Jun LiHua Guo

Abstract

The state-to-state dynamics of the title reactions are investigated using a quasi-classical trajectory method on recently developed accurate global potential energy surfaces. Although both produce the H2O product, these two reactions have very different characteristics in the reaction energy, barrier location, and barrier height. It is shown that the H2O product is moderately excited in its three vibrational modes in the HF + OH reaction, but its stretching modes are highly excited in the HCl + OH reaction. For both reactions, the OH vibrational degree of freedom is essentially a spectator, which sequesters its energy throughout the reaction. On the other hand, the HF vibrational excitation has almost no impact on the H2O vibrational distribution while HCl converts some of its vibrational energy into the stretching modes of H2O. These mode specific correlations can be rationalized by the recently proposed Sudden Vector Projection model.

References

Nov 4, 2000·Science·D H ZhangS Y Lee
Jan 7, 2003·Physical Review Letters·Dong H ZhangSoo-Y Lee
Dec 27, 2005·The Journal of Chemical Physics·Michael ZiemkiewiczDavid J Nesbitt
Jan 20, 2006·The Journal of Physical Chemistry. a·Mikhail G BryukovVadim D Knyazev
Apr 28, 2007·Physical Chemistry Chemical Physics : PCCP·N Rougeau
May 1, 2009·The Journal of Physical Chemistry. B·Xiuquan SunLiem X Dang
Aug 14, 2009·The Journal of Chemical Physics·Michael Ziemkiewicz, David J Nesbitt
Oct 30, 2009·Physical Chemistry Chemical Physics : PCCP·Jose C Corchado, Joaquin Espinosa-Garcia
Apr 2, 2010·Physical Chemistry Chemical Physics : PCCP·J Espinosa-GarciaJ C Corchado
May 17, 2013·The Journal of Chemical Physics·Bina Fu, Dong H Zhang
Aug 21, 2013·The Journal of Physical Chemistry. a·Thanh Lam NguyenHua Guo
Aug 21, 2013·The Journal of Chemical Physics·Marko T Cvitaš, Stuart C Althorpe
Apr 14, 2013·The Journal of Chemical Physics·Jun LiHua Guo
Nov 5, 2014·The Journal of Chemical Physics·Hongwei SongHua Guo
Jan 13, 2015·Physical Chemistry Chemical Physics : PCCP·Jun LiHua Guo
Jan 13, 2015·The Journal of Physical Chemistry. a·Hongwei Song, Hua Guo
Aug 12, 2015·The Journal of Physical Chemistry Letters·Bin Zhao, Hua Guo

❮ Previous
Next ❯

Citations

Nov 29, 2015·Journal of the American Chemical Society·Bin ZhaoHua Guo
May 10, 2015·The Journal of Chemical Physics·Hongwei Song, Hua Guo
May 6, 2016·The Journal of Physical Chemistry. a·Junxiang ZuoDaiqian Xie
Aug 4, 2016·The Journal of Physical Chemistry. a·Changjian XieHua Guo
Mar 23, 2017·Physical Chemistry Chemical Physics : PCCP·Junxiang ZuoDaiqian Xie
Apr 26, 2018·Physical Chemistry Chemical Physics : PCCP·Yongfa ZhuMinghui Yang
Oct 12, 2018·Physical Chemistry Chemical Physics : PCCP·Leilei PingMinghui Yang
Oct 28, 2019·Physical Chemistry Chemical Physics : PCCP·Rui ZhengHongwei Song
Aug 15, 2018·The Journal of Physical Chemistry. a·Leilei PingMinghui Yang
Mar 10, 2020·The Journal of Physical Chemistry. B·Subhasish Mallick, Pradeep Kumar
Aug 14, 2020·The Journal of Physical Chemistry. a·Yongfa ZhuMinghui Yang
Aug 21, 2018·The Journal of Physical Chemistry. a·Subhasish Mallick, Pradeep Kumar
Oct 1, 2021·Physical Chemistry Chemical Physics : PCCP·Hongwei SongMinghui Yang
Nov 5, 2021·Physical Chemistry Chemical Physics : PCCP·Subhasish Mallick, Pradeep Kumar

❮ 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.