NDLI: Determination of the temperature and pressure dependence of the reaction OH + C<sub>2</sub>H<sub>4</sub> from 200–400 K using experimental and master equation analyses

Please wait, while we are loading the content...

Protein–cofactor interactions in bacterial reaction centers from Rhodobacter sphaeroides R-26: Effect of hydrogen bonding on the electronic and geometric structure of the primary quinone. A density functional theory study

Long-lived coherent oscillations of the femtosecond transients in cyanobacterial photosystem I

Effects of surface site distribution and dielectric discontinuity on the charging behavior of nanoparticles. A grand canonical Monte Carlo study

Temperature effects on femtosecond transient absorption kinetics of semiconducting single-walled carbon nanotubes

Back matter

Back cover

Physical Chemistry Chemical Physics Vol - 8 Issue - 39

Physical Chemistry Chemical Physics Vol - 8 Issue - 29

Physical Chemistry Chemical Physics Vol - 8 Issue - 19

Physical Chemistry Chemical Physics Vol - 8 Issue - 9

Physical Chemistry Chemical Physics Vol - 8 Issue - 8

Physical Chemistry Chemical Physics Vol - 8 Issue - 7

Physical Chemistry Chemical Physics Vol - 8 Issue - 6

Physical Chemistry Chemical Physics Vol - 8 Issue - 5

Physical Chemistry Chemical Physics Vol -7

Physical Chemistry Chemical Physics Vol -6

Physical Chemistry Chemical Physics Vol -5

Physical Chemistry Chemical Physics Vol -4

Physical Chemistry Chemical Physics Vol -3

Physical Chemistry Chemical Physics Vol -2

Physical Chemistry Chemical Physics Vol -0

Determination of the temperature and pressure dependence of the reaction OH + C₂H₄ from 200–400 K using experimental and master equation analyses

Content Provider	Royal Society of Chemistry (RSC)
Author	Seakins, Paul W. Romero, Maria Teresa Baeza Cleary, Patricia A. Heard, Dwayne E. Wang, Liming Blitz, Mark A. Pilling, Michael J.
Copyright Year	2006
Abstract	The pressure and temperature dependence for the reaction of OH + C2H4 was studied over the range of conditions: 200–400 K and 5–600 Torr by laser flash photolysis, laser-induced fluorescence (FP-LIF). Additional experiments were conducted at room temperature by laser flash photolysis, cavity ring-down spectroscopy to facilitate determination of the high pressure limit. One-dimensional master equation calculations were conducted to test the temperature and pressure dependence of the reaction in He and in N2. The energetics of the reaction and geometries of intermediate species were calculated by ab initio calculations (DFT-BH&HLYP/6-311+G(3df,2p) and CBS-APNO level along DFT-IRC, respectively. An investigation into the importance of a pre-reaction van der Waals complex on the kinetics over the pressure range of the troposphere is discussed. The high pressure rate coefficient was extracted by fitting the master equation calculations to the data and yields k∞ = 5.01 × 10−12 exp(148/T) cm3 molecule−1 s−1. The master equation calculations were then optimized for the pressure fall-off in He and N2 by varying the average downward energy transfer parameter (〈ΔE〉down) for the different collision partners and finally fitted to a Troe expression to determine ko and Fcent for use in atmospheric modeling.
Starting Page	5633
Ending Page	5642
Page Count	10
File Format	HTM / HTML PDF
ISSN	14639076
Volume Number	8
Issue Number	48
Journal	Physical Chemistry Chemical Physics
DOI	10.1039/b612127f
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Energetics Laser-induced fluorescence Master equation Laser Troposphere Flash photolysis Trøe Cavity ring-down spectroscopy Van der Waals force Ab initio quantum chemistry methods
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Physical and Theoretical Chemistry

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

The relaxation of OH (v = 1) and OD (v = 1) by H₂O and D₂O at temperatures from 251 to 390 K

Time-resolved studies of the temperature dependence of the gas-phase reactions of methylsilylene with silane and the methylsilanes

Rate measurements of reactions of OH by resonance absorption. Part 2.—Reactions of OH with CO, C₂H₄ and C₂H₂

Measurement of OH reactivity by laser flash photolysis coupled with laser-induced fluorescence spectroscopy

Propriedades espectroscópicas Ab initio dos dímeros de van der waals Ne2 e Ar2

Ab initio Cl determination of electric moments and frequency dependent polarizabilities and hyperpolarizabilities for CO

Experimental 2CH excitation in acetylene-containing van der Waals complexes

Relativistic ab initio study on PtF and HePtF

Kinetic studies and ab initio investigations of the reactions of atomic bromine with methylsilane and dimethylsilane

Determination of the temperature and pressure dependence of the reaction OH + C₂H₄ from 200–400 K using experimental and master equation analyses

Similar Documents

The relaxation of OH (v = 1) and OD (v = 1) by H2O and D2O at temperatures from 251 to 390 K

Time-resolved studies of the temperature dependence of the gas-phase reactions of methylsilylene with silane and the methylsilanes

Rate measurements of reactions of OH by resonance absorption. Part 2.—Reactions of OH with CO, C2H4 and C2H2

Measurement of OH reactivity by laser flash photolysis coupled with laser-induced fluorescence spectroscopy

Propriedades espectroscópicas Ab initio dos dímeros de van der waals Ne2 e Ar2

Ab initio Cl determination of electric moments and frequency dependent polarizabilities and hyperpolarizabilities for CO

Experimental 2CH excitation in acetylene-containing van der Waals complexes

Relativistic ab initio study on PtF and HePtF

Kinetic studies and ab initio investigations of the reactions of atomic bromine with methylsilane and dimethylsilane

Determination of the temperature and pressure dependence of the reaction OH + C2H4 from 200–400 K using experimental and master equation analyses

The relaxation of OH (v = 1) and OD (v = 1) by H₂O and D₂O at temperatures from 251 to 390 K

Rate measurements of reactions of OH by resonance absorption. Part 2.—Reactions of OH with CO, C₂H₄ and C₂H₂

Determination of the temperature and pressure dependence of the reaction OH + C₂H₄ from 200–400 K using experimental and master equation analyses