Combined Experimental-Theoretical Study of the OH + CO → H + CO2 Reaction Dynamics

The Journal of Physical Chemistry Letters
Adriana CaraccioloPiergiorgio Casavecchia

Abstract

A combined experimental-theoretical study is performed to advance our understanding of the dynamics of the prototypical tetra-atom, complex-forming reaction OH + CO → H + CO2, which is also of great practical relevance in combustion, Earth's atmosphere, and, potentially, Mars's atmosphere and interstellar chemistry. New crossed molecular beam experiments with mass spectrometric detection are analyzed together with the results from previous experiments and compared with quasi-classical trajectory (QCT) calculations on a new, full-dimensional potential energy surface (PES). Comparisons between experiment and theory are carried out both in the center-of-mass and laboratory frames. Good agreement is found between experiment and theory, both for product angular and translational energy distributions, leading to the conclusion that the new PES is the most accurate at present in elucidating the dynamics of this fundamental reaction. Yet, small deviations between experiment and theory remain and are presumably attributable to the QCT treatment of the scattering dynamics.

References

Jul 5, 2002·Physical Review Letters·Nadia BalucaniJean-Michel Launay
Sep 17, 2005·The Journal of Chemical Physics·Wei-Chen Chen, R A Marcus
Nov 16, 2006·Annual Review of Physical Chemistry·Xueming Yang
Oct 12, 2010·Accounts of Chemical Research·Joseph S FranciscoHua-Gen Yu
May 10, 2011·The Journal of Chemical Physics·Christopher J JohnsonRobert E Continetti
Sep 26, 2012·Physical Review Letters·Jianyi MaHua Guo
Mar 7, 2014·The Journal of Physical Chemistry. a·Gábor Czakó, Joel M Bowman
Aug 12, 2014·The Journal of Chemical Physics·Albert F WagnerHua Guo
Jun 7, 2012·The Journal of Physical Chemistry Letters·Thanh Lam NguyenJohn F Stanton
Sep 6, 2012·The Journal of Physical Chemistry Letters·Jianyi MaHua Guo
Aug 26, 2015·The Journal of Physical Chemistry. a·Yingdi Liu, Stanley P Sander
Mar 17, 2016·Annual Review of Physical Chemistry·Dong H Zhang, Hua Guo
Nov 24, 2017·Chemical Society Reviews·Huilin PanPiergiorgio Casavecchia

❮ Previous
Next ❯

Citations

Dec 17, 2020·Physical Chemistry Chemical Physics : PCCP·Jie Qin, Jun Li
Jul 31, 2019·The Journal of Physical Chemistry. a·Jie QinJun Li

❮ 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.