Pulsed laser photolysis and quantum chemical-statistical rate study of the reaction of the ethynyl radical with water vapor

SA Carl, H Minh Thi Nguyen, RMI Elsamra… - The Journal of …, 2005 - pubs.aip.org
The rate coefficient of the gas-phase reaction C 2 H+ H 2 O→ products has been
experimentally determined over the temperature range 500–825 K using a pulsed laser …

Ethynyl Radical Hydrogen Abstraction Energetics and Kinetics Utilizing High-Level Theory

LN Olive, AD Heide, JM Turney… - ACS Earth and Space …, 2024 - ACS Publications
The ethynyl radical, C2H, is found in a variety of different environments ranging from
interstellar space and planetary atmospheres to playing an important role in the combustion …

A crossed molecular beams study of the reaction of the ethynyl radical (C 2 H (X 2 Σ+)) with allene (H 2 CCCH 2 (X 1 A 1))

F Zhang, S Kim, RI Kaiser - Physical Chemistry Chemical Physics, 2009 - pubs.rsc.org
The crossed beams reaction of ground state ethynyl radicals, C2H (X2Σ+), with allene,
H2CCCH2 (X1A1), was conducted under single collision conditions at a collision energy of …

A minimal toolset for positional diamond mechanosynthesis

RA Freitas, RC Merkle - Journal of computational and …, 2008 - ingentaconnect.com
This paper presents the first theoretical quantitative systems level study of a complete suite
of reaction pathways for scanning-probe based ultrahigh-vacuum diamond …

Conclusive determination of ethynyl radical hydrogen abstraction energetics and kinetics

MC Bowman, AD Burke, JM Turney… - Molecular …, 2020 - Taylor & Francis
The ethynyl radical (C 2 H) is ubiquitous, appearing in a variety of environments from
interstellar space to oxy-acetylene flames. Under these diverse conditions, ethynyl has a …

Theoretical study of the reaction of the ethynyl radical with ammonia (C 2 H+ NH 3): hydrogen abstraction versus condensation

HMT Nguyen, SA Carl, J Peeters… - Physical Chemistry …, 2004 - pubs.rsc.org
Portions of the potential energy surface (PES) related to the reaction between the ethynyl
radical and ammonia (C2H+ NH3) have been investigated in detail using both MO and DFT …

Quantum chemical topology description of the hydrogen transfer between the ethynyl radical and ammonia (C2H+ NH3)–The electron localization function study

S Berski, Z Latajka - Chemical physics letters, 2006 - Elsevier
The topological analysis of the Electron Localization Function (ELF) has been carried out for
the hydrogen abstraction pathway between ethynyl radical (HCC) and ammonia (NH3). The …

Kinetic parameters for gas-phase reactions: Experimental and theoretical challenges

SA Carl, L Vereecken, J Peeters - Physical Chemistry Chemical …, 2007 - pubs.rsc.org
This article aims to illustrate the added value provided to experimental kinetics
investigations by complementary theoretical kinetics studies, using as examples (i) reactions …

Quantum chemical study of hydrogen abstraction reactions of the ethynyl radical with hydrogen compounds (C2H+ HX)

HMT Nguyen, AK Chandra, SA Carl… - Journal of Molecular …, 2005 - Elsevier
We have theoretically investigated the hydrogen abstraction reactions of ethynyl radical with
simple hydrogen compounds, C2H+ HX, using quantum chemical computations …

C2H+ H2CO: A new route for formaldehyde removal

H Dong, Y Ding, C Sun - The Journal of chemical physics, 2005 - pubs.aip.org
C2H+H2CO⁠: A new route for formaldehyde removal | The Journal of Chemical Physics | AIP
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