Parameterization of aerosol scavenging due to atmospheric ionization under varying relative humidity
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Geophysical Research"
DOI: 10.1002/2016jd026255
Abstract: Simulations and parameterizations of the modulation of aerosol scavenging by electric charges on particles and droplets for different relative humidities have been made for 3 µm radii droplets and a wide range of particle radii. For… read more here.
Keywords: aerosol scavenging; rate coefficients; parameterization aerosol; relative humidity ... See more keywords
Thermal rate coefficients and kinetic isotope effects of the reaction HO + H2O → H2O + OH
Sign Up to like & getrecommendations! Published in 2019 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-019-2495-1
Abstract: Hydrogen-transfer reactions take place in a wide range of chemically active environments. In this work, thermal rate coefficients of the prototypical hydrogen-transfer reaction HO + H2O → H2O + OH and its various isotopologues are computed using both tunneling-corrected transition state… read more here.
Keywords: h2o; rate coefficients; isotope effects; kinetic isotope ... See more keywords
Rotational cross sections and rate coefficients of CP(X2Σ+)$\mathrm{CP}(\mathrm{X}^{2}\varSigma ^{+})$ induced by its collision with He(1S)$\mathrm{He}(^{1}S)$ at low temperature
Sign Up to like & getrecommendations! Published in 2018 at "Astrophysics and Space Science"
DOI: 10.1007/s10509-018-3270-9
Abstract: The potential energy surface (PES) for the CP(X2Σ+)$\mathrm{CP}(\mathrm{X}^{2}\varSigma^{+})$-He(1S)$\mathrm{He}(^{1}S)$ complex has been calculated at the RCCSD(T)-F12/VTZ-F12 level of theory. The analytic fit of the PES was obtained by using global analytical method. The fitted PES was… read more here.
Keywords: mathrm varsigma; cross sections; mathrm mathrm; rate coefficients ... See more keywords
Quantum scattering of KCl with He/para-H2$\mbox{H}_{2}$: potential energy surface and rate coefficients at low temperature
Sign Up to like & getrecommendations! Published in 2018 at "Astrophysics and Space Science"
DOI: 10.1007/s10509-018-3408-9
Abstract: We present new two- and four-dimensional potential energy surfaces for the KCl(X1Σ+$\mbox{X}^{1} \varSigma ^{+}$)-He and KCl(X1Σ+$\mbox{X}^{1} \varSigma ^{+}$)-para-H2 systems calculated with the internuclear distances of KCl and H2 frozen at their experimental minimum energy. The… read more here.
Keywords: potential energy; kcl; energy; rate coefficients ... See more keywords
Theoretical investigations on the kinetics of Cl atom initiated reactions of series of 1-alkenes
Sign Up to like & getrecommendations! Published in 2017 at "Environmental Science and Pollution Research"
DOI: 10.1007/s11356-017-0638-2
Abstract: The temperature-dependent rate coefficients were calculated for the reactions of Cl atoms with propene (R1), 1-butene (R2), 1-pentene (R3), and 1-hexene (R4) over the temperature range of 200–400 K. Canonical variational transition state theory (CVT) with… read more here.
Keywords: cm3 molecule; rate coefficients; temperature; molecule cm3 ... See more keywords
Reactive collisions between electrons and BeT+: Complete set of thermal rate coefficients up to 5000 K
Sign Up to like & getrecommendations! Published in 2021 at "Atomic Data and Nuclear Data Tables"
DOI: 10.1016/j.adt.2021.101414
Abstract: Abstract Rate coefficients for the dissociative recombination, vibrational excitation and vibrational de-excitation of the BeT + ion for all vibrational levels of its ground electronic state ( X 1 Σ + , v i +… read more here.
Keywords: electrons bet; reactive collisions; rate coefficients; collisions electrons ... See more keywords
Reactions of lactones with tropospheric oxidants: A kinetics and products study
Sign Up to like & getrecommendations! Published in 2017 at "Atmospheric Environment"
DOI: 10.1016/j.atmosenv.2017.04.028
Abstract: Abstract Tropospheric lifetimes of two lactones, gamma-valerolactone (GVL) and alpha-methyl gamma-butyrolactone (AMGBL) in terms of their reactions with two important tropospheric oxidants- OH and Cl - are estimated, after determining the respective rate coefficients of… read more here.
Keywords: oxidants kinetics; rate coefficients; reactions lactones; lactones tropospheric ... See more keywords
Rate coefficients for 1,2-dimethyl-allyl + HO2/O2 and the implications for 2-methyl-2-butene combustion
Sign Up to like & getrecommendations! Published in 2021 at "Combustion and Flame"
DOI: 10.1016/j.combustflame.2021.111433
Abstract: Abstract A detail investigation is presented on the reaction of 1,2-dimethyl-allyl with HO2, including bimolecular reactions of aC5H9-c with HO2, thermal decomposition reactions of aC5H9OOH, and the subsequent decomposition and isomerization reactions of C5H9O based… read more here.
Keywords: rate coefficients; reaction; allyl ho2; dimethyl allyl ... See more keywords
Collisional rate coefficients of SiH(X2Π) open-shell molecule induced by its collision with He(1S)
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2016.12.018
Abstract: Abstract New adiabatic potential energy surfaces (PESs) for 2 A ′ and 2 A ″ states of SiH(X 2 Π )-He( 1 S ) complex have been calculated at the restricted coupled cluster level of… read more here.
Keywords: rate coefficients; rate; collisional rate; sih open ... See more keywords
Rate coefficients of hydroxyl radical reaction with 1-chlorocyclopentene over a temperature range of 262–335 K
Sign Up to like & getrecommendations! Published in 2021 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2021.138816
Abstract: Abstract The rate coefficients for reactions of 1-chlorocyclopentene with OH have been measured in the temperature range of 262–335 K, at total pressure of 30 Torr, using Laser Photolysis-Laser Induced Fluorescence. The rate coefficient can be expressed… read more here.
Keywords: temperature; rate coefficients; reaction; temperature range ... See more keywords
Quantum dynamical study of rotational excitations in SiS (X1Σ+) molecule by H collisions
Sign Up to like & getrecommendations! Published in 2019 at "Heliyon"
DOI: 10.1016/j.heliyon.2019.e01647
Abstract: The knowledge of accurate rate coefficients for collisional excitation of molecules by the abundant chemical species like He, H2 and H is important in modeling the conditions of interstellar medium. In the present paper, we… read more here.
Keywords: sis; dynamical study; rate coefficients; sis molecule ... See more keywords