Role of the Recombination Channel in the Reaction between the HO and HO2 Radicals

被引：12

作者：

Badenes, Maria P. ^{[1
]}

Tucceri, Maria E. ^{[1
]}

Cobos, Carlos J. ^{[1
]}

机构：

[1] Univ Nacl La Plata, CONICET, Fac Ciencias Exactas,Dept Quim, Inst Invest Fisicoquim Teor & Aplicadas INIFTA, Casilla Correo 16,Sucursal 4, RA-1900 La Plata, Buenos Aires, Argentina

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2017年 / 121卷 / 02期

关键词：

THERMAL UNIMOLECULAR REACTIONS; STATISTICAL ADIABATIC CHANNEL; RATE CONSTANTS; BOND FISSION; AB-INITIO; VALENCE INTERACTIONS; HYDROGEN POLYOXIDES; GAUSSIAN-3; THEORY; DIPOLE-MOMENT; REACTION OH;

D O I：

10.1021/acs.jpca.6b10427

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：

The kinetics of the gas phase recombination reaction HO + HO2 + He -> HOOOH + He has been studied between 200 and 600 K by using the SACM/CT model and the unimolecular rate theory. The molecular properties of HOOOH were derived at the CCSD(T)/aug-cc-pVTZ ab initio level of theory, while relevant potential energy features of the reaction were calculated at the CCSD(T)/aug-cc-pVTZ//CCSD(T)/aug-cc-pVDZ level. The resulting high and low pressure limit rate coefficients are k(infinity) = 3.55 x 10(-12) (T/300)(0.20) cm(3) molecule(-1) s(-1) and k(0) = [He] 1.55 x 10(-31) (T/300)(-3.2) cm(3) molecule(-1) s(-1). The rate coefficients calculated over the 6 x 10(-4) - 400 bar range are smaller at least in a factor of about 60 than the consensus value determined for the main reaction channel HO + HO2 -> H2O + O-2, indicating that the recombination pathway is irrelevant.

引用

页码：440 / 447

页数：8

共 56 条

[1]

[Anonymous], 2011, JPL PUBLICATION

[2] Evaluated kinetic and photochemical data for atmospheric chemistry:: Volume I -: gas phase reactions of Ox, HOx, NOx and SOx species [J].