Theoretical and experimental investigation of the C2H + SO2 reaction over the range T=295-800 K

被引：7

作者：

Swinnen, Saartje ^{[1
]}

Elsamra, Rehab M. I. ^{[1
]}

Vinh Son Nguyen ^{[1
,2
,3
]}

Peeters, Jozef ^{[1
]}

Carl, Shaun A. ^{[1
]}

Minh Tho Nguyen ^{[1
]}

机构：

[1] Katholieke Univ Leuven, Dept Chem, B-3001 Louvain, Belgium

[2] Hanoi Natl Univ Educ, Dept Chem, Hanoi, Vietnam

[3] Hanoi Natl Univ Educ, Ctr Computat Sci, Hanoi, Vietnam

来源：

CHEMICAL PHYSICS LETTERS | 2011年 / 513卷 / 4-6期

关键词：

RATE COEFFICIENT MEASUREMENTS; ETHYNYL RADICAL C2H; ACETYLENE; PHOTODISSOCIATION; CH(A(2)DELTA); KINETICS; IDENTIFICATION; DISTRIBUTIONS; ALLENE; YIELD;

D O I：

10.1016/j.cplett.2011.07.098

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Absolute rate constants for the gas-phase reaction C2H + SO2 are experimentally determined over the temperature range 295-800 K. C2H radicals are generated by pulsed 193-nm photolysis of C2H2 in the presence of SO2 and He or N-2 buffer gas. The temperature dependence of the rate constants is established as k(SO2) (T) = (0.86 +/- 0.08) T-3.80 +/- 0.13 exp[-(1222 +/- 79)/T] cm(3) s(-1). The rate constants are moderately high at these temperatures and show negative temperature dependence. CCSD(T)/6-311++G(3df,2p) calculations of the potential energy surface confirm experimental findings and show that the reaction products are HCCO + SO. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：201 / 207

页数：7

共 44 条

[1]

[Anonymous], MOLPRO is a package of ab initio programs

[2] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[3] Identification of the sequence CH((2)Pi)+C2H2->C3H2+H (and C3H+H-2) followed by C3H2+O->C2H+HCO (or H+CO) as C2H source in C2H2/O/H atomic flames [J].

Boullart, W ;

Devriendt, K ;

Borms, R ;

Peeters, J .

JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (03) :998-1007

[4] No barrier for the gas-phase C2H+NH3 reaction [J].

Carl, SA ;

Elsamra, RMI ;

Kulkarni, RM ;

Nguyen, HMT ;

Peeters, J .

JOURNAL OF PHYSICAL CHEMISTRY A, 2004, 108 (17) :3695-3698

[5] An experimental and theoretical study of the reaction of ethynyl radicals with nitrogen dioxide (HCC+NO2) [J].

Carl, SA ;

Nguyen, HMT ;

Nguyen, MT ;

Peeters, J .

JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (24) :10996-11008

[6] Experimental and theoretical study of the gas phase reaction of ethynyl radical with methane (HCC+CH4) [J].

Ceursters, B ;

Nguyen, HMT ;

Peeters, J ;

Nguyen, MT .

CHEMICAL PHYSICS LETTERS, 2000, 329 (5-6) :412-420

[7] The reaction of C2H radicals with C2H6:: Absolute rate coefficient measurements for T=295-800 K, and quantum chemical study of the molecular mechanism [J].

Ceursters, B ;

Nguyen, HMT ;

Nguyen, MT ;

Peeters, J ;

Vereecken, L .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2001, 3 (15) :3070-3074

[8]

Ceursters B., 2000, Chemical Physics, V262, P243, DOI 10.1016/S0301-0104(00)00337-2

[9] Product state distributions of vibrationally excited CO(v) for the CH(X2II) and CH(A2Δ) channels of the C2H+O(3P) reaction [J].

Chikan, V ;

Nizamov, B ;

Leone, SR .

JOURNAL OF PHYSICAL CHEMISTRY A, 2004, 108 (49) :10770-10782

[10] Direct identification of the C2H(X(2)Sigma(+))+O(P-3)->CH(A(2)Delta)+CO reaction as the source of the CH(A(2)Delta->X(2)Pi) chemiluminescence in C2H2/O/H atomic flames [J].

Devriendt, K ;

Peeters, J .

JOURNAL OF PHYSICAL CHEMISTRY A, 1997, 101 (14) :2546-2551

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