A trajectory surface hopping study of N2(A3Σu+) quenching by H atoms

被引：8

作者：

Borges, Y. G. ^{[1
]}

Galvao, B. R. L. ^{[2
]}

Mota, V. C. ^{[1
]}

Varandas, A. J. C. ^{[3
,4
,5
]}

机构：

[1] Univ Fed Espirito Santo, Dept Fis, BR-29075910 Vitoria, ES, Brazil

[2] Ctr Fed Educ Tecnol Minas Gerais CEFET, Dept Quim, Av Amazonas 5253, BR-30421169 Belo Horizonte, MG, Brazil

[3] Qufu Normal Univ, Sch Phys & Phys Engn, Qufu 273165, Peoples R China

[4] Univ Coimbra, Coimbra Chem Ctr, P-3004535 Coimbra, Portugal

[5] Univ Coimbra, Chem Dept, P-3004535 Coimbra, Portugal

来源：

CHEMICAL PHYSICS LETTERS | 2019年 / 729卷

关键词：

POTENTIAL-ENERGY SURFACE; ELECTRONIC MANIFOLD; AB-INITIO; N2(A-3-SIGMA-U+); DYNAMICS; SYSTEMS;

D O I：

10.1016/j.cplett.2019.05.016

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：

Quasiclassical trajectories have been run for N-2(A(3)Sigma(+)(u)) + H(S-2) collisions allowing for electronic transitions through surface hopping. An accurate multi-sheeted representation of the HN2 potential energy surface has been employed. For the rate constant at room temperature, we obtain (9.85 +/- 0.16) x 10(-10) cm(3 )s(-1), a value fivefold larger than the recommended experimental one. Unprecedently, we investigate the temperature dependence of the rate constant, and obtained an essentially flat Arrehenius plot. We estimate that the NH yield is at least one order of magnitude lower than the experimental upper limit.

引用

页码：61 / 64

页数：4

共 50 条

[21] Formation of N2(A3Σu+, v=0-3) metastable species in decaying nitrogen streamer
Simek, M.
Ambrico, P. F.
Prukner, V.
JOURNAL OF PHYSICS D-APPLIED PHYSICS, 2013, 46 (48)
[22] Spatio-temporal characterization of N2(A3Σu+) metastables in diffuse nitrogen barrier discharges
Nemschokmichal, S.
Meichsner, J.
JOURNAL OF PHYSICS D-APPLIED PHYSICS, 2015, 48 (40)
[23] Kinetics of metastable N2(A3Σu+, v) molecules in high-pressure nonequilibrium plasmas
Jans, E. R.
Raskar, S.
Yang, X.
Adamovich, I., V
PLASMA SOURCES SCIENCE & TECHNOLOGY, 2021, 30 (02):
[24] Time-resolved populations of N2(A3Σu+,v) in nanosecond pulse discharge plasmas
Jans, E. R.
Frederickson, K.
Miller, T. A.
Adamovich, I. V.
JOURNAL OF MOLECULAR SPECTROSCOPY, 2019, 365
[25] III-N semiconductor growth with activated nitrogen:: State-specific study of A3Σu+ metastable N2 molecules
Jordan, DC
Tsong, IST
Smith, DJ
Wilkens, BJ
Doak, RB
APPLIED PHYSICS LETTERS, 2000, 77 (19) : 3030 - 3032
[26] Prediction of new spin-forbidden transitions in the N2 molecule-the electric dipole A′5Σg+ → A3Σu+ and magnetic dipole a′1Σu- ← A3Σu+ transitions
Minaev, Boris
da Silva, Ramon S.
Panchenko, Olexander
Agren, Hans
JOURNAL OF CHEMICAL PHYSICS, 2023, 158 (08):
[27] N atom radicals and N2(A3Σu+) found to be responsible for nitrogen oxides conversion in nonthermal nitrogen plasma
Zhao, GB
Hu, XD
Argyle, MD
Radosz, M
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 2004, 43 (17) : 5077 - 5088
[28] QUENCHING OF N2(A3-SIGMA-U+,V=0) BY H
HOVIS, FE
WHITEFIELD, PD
CHEMICAL PHYSICS LETTERS, 1987, 138 (2-3) : 162 - 167
[29] LIF study of N2(A3Σu+, v=0-10) vibrational kinetics under nitrogen streamer conditions
Simek, M.
Ambrico, P. F.
Prukner, V.
JOURNAL OF PHYSICS D-APPLIED PHYSICS, 2015, 48 (26)
[30] COLLISIONAL QUENCHING OF N2(ALPHASIGMA-3 (U) + -UPSILON = 0,1) BY N ATOMS, GROUND-STATE N2 AND A PYREX SURFACE
VIDAUD, PH
WAYNE, RP
YARON, M
VONENGEL, A
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1976, 72 : 1185 - 1193

← 1 2 3 4 5 →