Cargando…

Ab Initio and Statistical Rate Theory Exploration of the CH (X(2)Π) + OCS Gas-Phase Reaction

[Image: see text] The first theoretical results regarding the gas-phase reaction mechanism and kinetics of the CH (X(2)Π) + OCS reaction are presented here. This reaction has a proposed importance in the removal of OCS in regions of the interstellar medium (ISM) and has the potential to form the rec...

Descripción completa

Detalles Bibliográficos
Autores principales:	Lucas, Daniel I., Kavaliauskas, Casey J., Blitz, Mark A., Heard, Dwayne E., Lehman, Julia H.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2023
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10424238/ https://www.ncbi.nlm.nih.gov/pubmed/37505100 http://dx.doi.org/10.1021/acs.jpca.3c01082

Ejemplares similares

Benchmark Ab Initio Characterization of the Abstraction and Substitution Pathways of the Cl + CH(3)CN Reaction
por: Tóth, Petra, et al.
Publicado: (2022)

Ab initio calculations of light ion reactions
por: Navrátil, P, et al.
Publicado: (2012)

Ab initio nonrigid X-ray nanotomography
por: Odstrcil, Michal, et al.
Publicado: (2019)

Experimental and theoretical study of the low-temperature kinetics of the reaction of CN with CH(2)O and implications for interstellar environments
por: West, Niclas A., et al.
Publicado: (2023)

Ab Initio Molecular Dynamics Investigation of CH(4)/CO(2) Adsorption on Calcite: Improving the Enhanced Gas Recovery Process
por: Carchini, Giuliano, et al.
Publicado: (2020)

High-level ab initio potential energy surface and dynamics of the F(–) + CH(3)I S(N)2 and proton-transfer reactions
por: Olasz, Balázs, et al.
Publicado: (2017)

Unimolecular Kinetics of Stabilized CH(3)CHOO Criegee Intermediates: syn-CH(3)CHOO Decomposition and anti-CH(3)CHOO Isomerization
por: Robinson, Callum, et al.
Publicado: (2022)

Phenylisoserine in the gas-phase and water: Ab initio studies on neutral and zwitterion conformers
por: Rode, Joanna E., et al.
Publicado: (2010)

Experimental and Theoretical Investigation of the Reaction of NH(2) with NO at Very Low Temperatures
por: Douglas, Kevin M., et al.
Publicado: (2023)

An Ab Initio Investigation on Relevant Oligomerization Reactions of Toluene Diisocyanate (TDI)
por: Thangaraj, Ravikumar, et al.
Publicado: (2022)

An ab initio study on noble gas inserted halogenated acetylene: HNgCCX (Ng = Kr and Xe; X = halogen)
por: Huang, Zhengguo, et al.
Publicado: (2017)

Theoretical Prediction of the Sublimation Behavior by Combining Ab Initio Calculations with Statistical Mechanics
por: Hu, Yang, et al.
Publicado: (2023)

Ab Initio Calculations of the N-N Bond Dissociation for the Gas-phase RDX and HMX
por: Liu, Lin-lin, et al.
Publicado: (2017)

Benchmark Ab Initio Determination of the Conformers, Proton Affinities, and Gas-Phase Basicities of Cysteine
por: Nacsa, András B., et al.
Publicado: (2022)

Ab Initio Calculation of Rate Constants for Molecule–Surface Reactions with Chemical Accuracy
por: Piccini, GiovanniMaria, et al.
Publicado: (2016)

Ab Initio Study of the Large Amplitude Motions of Various Monosubstituted Isotopologues of Methylamine (CH(3)-NH(2))
por: Al-Mogren, Muneerah Mogren, et al.
Publicado: (2021)

Accurate ab Initio Spin Densities
por: Boguslawski, Katharina, et al.
Publicado: (2012)

Discovering chemistry with an ab initio nanoreactor
por: Wang, Lee-Ping, et al.
Publicado: (2014)

Studies on the Kinetics of the CH + H(2) Reaction and Implications for the Reverse Reaction, (3)CH(2) + H
por: Blitz, Mark A., et al.
Publicado: (2023)

S(N)2 Reactions with an Ambident Nucleophile: A Benchmark Ab Initio Study of the CN(–) + CH(3)Y [Y = F, Cl, Br, and I] Systems
por: Kerekes, Zsolt, et al.
Publicado: (2022)

CH/π Interactions in Carbohydrate Recognition
por: Spiwok, Vojtěch
Publicado: (2017)

Cross sections of light-ion reactions calculated from ab initio wave functions
por: Forssén, C, et al.
Publicado: (2006)

Ab initio simulation of diffractometer instrumental function for high-resolution X-ray diffraction
por: Mikhalychev, Alexander, et al.
Publicado: (2015)

Complementary ab initio and X-ray nanodiffraction studies of Ta(2)O(5)
por: Hollerweger, R., et al.
Publicado: (2015)

Ab initio structure determination from experimental fluctuation X-ray scattering data
por: Pande, Kanupriya, et al.
Publicado: (2018)

Database of ab initio L-edge X-ray absorption near edge structure
por: Chen, Yiming, et al.
Publicado: (2021)

AUGUSTUS: ab initio prediction of alternative transcripts
por: Stanke, Mario, et al.
Publicado: (2006)

Ab initio gene identification in metagenomic sequences
por: Zhu, Wenhan, et al.
Publicado: (2010)

Germacrene D Cyclization: An Ab Initio Investigation
por: Setzer, William N.
Publicado: (2008)

AIDA: ab initio domain assembly server
por: Xu, Dong, et al.
Publicado: (2014)

Ab initio structure determination of n-diamond
por: Li, Da, et al.
Publicado: (2015)

An ab initio study of the polytypism in InP
por: Dacal, Luis C. O., et al.
Publicado: (2016)

Progress in AB Initio Protein Structure Prediction
por: Baker, David
Publicado: (2002)

Accurate Ab Initio Calculation of Molecular Constants
por: Kotochigova, S., et al.
Publicado: (1998)

Ab initio phase diagram and nucleation of gallium
por: Niu, Haiyang, et al.
Publicado: (2020)

Dialogue on analytical and ab initio methods in attoscience
por: Armstrong, Gregory S. J., et al.
Publicado: (2021)

Ab Initio Theory of Photoemission from Graphene
por: Krasovskii, Eugene
Publicado: (2021)

Ab Initio Rovibrational Spectroscopy of the Acetylide Anion
por: Schröder, Benjamin
Publicado: (2023)

Noncovalent CH–π and π–π Interactions in Phosphoramidite Palladium(II) Complexes with Strong Conformational Preference
por: Žabka, Matej, et al.
Publicado: (2021)

The Halogen-Bond Nature in Noble Gas–Dihalogen Complexes from Scattering Experiments and Ab Initio Calculations
por: Nunzi, Francesca, et al.
Publicado: (2019)

Cannot write session to /tmp/vufind_sessions/sess_4uuo6g1gpj3irp78i4s5holfcf