Quasiclassical Trajectory and Statistical Quantum Calculations for the C plus OH → CO plus H Reaction on the First Excited 12A" Potential Energy Surface

被引：4

作者：

Jorfi, M. ^{[1
]}

Gonzalez-Lezana, T. ^{[2
]}

Zanchet, A. ^{[2
]}

Honvault, P. ^{[3
,4
]}

Bussery-Honvault, B. ^{[3
]}

机构：

[1] Univ Poitiers, UMR CNRS 6503, Inst Chim Milieux & Mat Poitiers, F-86022 Poitiers, France

[2] CSIC, Inst Fis Fundamental, Madrid 28006, Spain

[3] Univ Bourgogne, UMR CNRS 6303, Lab Interdisciplinaire Carnot Bourgogne, F-21078 Dijon, France

[4] Univ Franche Comte, UFR Sci & Tech, F-25030 Besancon, France

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2013年 / 117卷 / 09期

关键词：

DIFFERENTIAL CROSS-SECTIONS; FORMING CHEMICAL-REACTIONS; PARITY CONSERVATION; INSERTION REACTIONS; DYNAMICS; POLARIZATION; C(P-3); STATE;

D O I：

10.1021/jp309764g

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：

We report quasiclassical trajectory dynamical calculations for the C(P-3) + OH(X-2 Pi) CO(a(3)Pi) + H(S-2) using a recently developed ab initio potential energy surface for the first electronic state of HCO of 1(2)A '' symmetry. The dependence of integral cross sections on the collision energy was determined. Product energy and angular distributions have also been calculated. Integral cross sections show no energy threshold and decrease as the collision energy increases. The comparison with results obtained from a statistical quantum method seems to confirm that the reaction is mainly dominated by an indirect mechanism in which a long-lived intermediate complex is involved.

引用

页码：1872 / 1879

页数：8

共 50 条

[21] Quasiclassical Trajectory Study of the Si plus SH Reaction on an Accurate Double Many-Body Expansion Potential Energy Surface
Mota, V. C.
Caridade, P. J. S. B.
Varandas, A. J. C.
Galvao, B. R. L.
JOURNAL OF PHYSICAL CHEMISTRY A, 2022, 126 (22): : 3555 - 3568
[22] Potential energy surface and quasiclassical trajectory studies of the CN+H-2 reaction
terHorst, MA
Schatz, GC
Harding, LB
JOURNAL OF CHEMICAL PHYSICS, 1996, 105 (02): : 558 - 571
[23] Quantum mechanical and quasiclassical trajectory scattering calculations for the C(1D)+H2 reaction on the second excited 1 1A" potential energy surface -: art. no. 154314
Honvault, P
Bussery-Honvault, B
Launay, JM
Aoiz, FJ
Bañares, L
JOURNAL OF CHEMICAL PHYSICS, 2006, 124 (15):
[24] Quasiclassical trajectory study of energy and angular distributions for the H+CO2→OH+CO reaction
Troya, D
Lakin, MJ
Schatz, GC
Harding, LB
JOURNAL OF PHYSICAL CHEMISTRY B, 2002, 106 (33): : 8148 - 8160
[25] Communication: An accurate global potential energy surface for the OH plus CO → H + CO2 reaction using neural networks
Chen, Jun
Xu, Xin
Xu, Xin
Zhang, Dong H.
JOURNAL OF CHEMICAL PHYSICS, 2013, 138 (22):
[26] Quasi-classical trajectory calculations of cross sections and rate constants for the Si plus OH → SiO plus H reaction
Rivero-Santamaria, A.
Dayou, F.
Rubayo-Soneira, J.
Monnerville, M.
CHEMICAL PHYSICS LETTERS, 2014, 610 : 335 - 340
[27] Adventures on the C3H5O potential energy surface: OH plus propyne, OH plus allene and related reactions
Zador, Judit
Miller, James A.
PROCEEDINGS OF THE COMBUSTION INSTITUTE, 2015, 35 : 181 - 188
[28] Effect of isotope on state-to-state dynamics for reactive collision reactions O(3P)+H2+→OH++H and O(3P)+H2+→OH+H plus in ground state 12A" and first excited 12A′ potential energy surfaces
Zhao, Juan
Xu, Ting
Zhang, Lu-Lu
Wang, Li-Fei
CHINESE PHYSICS B, 2020, 29 (02)
[29] Quasiclassical Trajectory Calculations of the Rate Constant of the OH plus HBr → Br + H2O Reaction Using a Full-Dimensional Ab lnitio Potential Energy Surface Over the Temperature Range 5 to 500 K
de Oliveira-Filho, Antonio G. S.
Ornellas, Fernando R.
Bowman, Joel M.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2014, 5 (04): : 706 - 712
[30] Anchoring the potential energy surface for the Br + H2O → HBr plus OH reaction
Zhang, Meiling
Hao, Yanjun
Guo, Yundong
Xie, Yaoming
Schaefer, Henry F.
THEORETICAL CHEMISTRY ACCOUNTS, 2014, 133 (08) : 1 - 9

← 1 2 3 4 5 →