The role of the sextet potential energy surface in O2 + N inelastic collision processes

被引:1
作者
Huang, Xia [1 ]
Cheng, Xin-Lu [1 ,2 ]
机构
[1] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China
[2] Sichuan Univ, Key Lab High Energy Density Phys & Technol, Minist Educ, Chengdu 610065, Peoples R China
基金
中国国家自然科学基金;
关键词
N(S-4)+O-2 REACTION; RATE CONSTANTS; AB-INITIO; CROSS-SECTIONS; STATES; DISSOCIATION; RELAXATION; DYNAMICS; NITROGEN; (2)A';
D O I
10.1039/d2cp05329b
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 have performed molecular dynamics simulations of inelastic collisions between molecular oxygen and atomic nitrogen, employing the quasi-classical trajectory method on the new doublet, quartet, and sextet analytical potential energy surfaces of NO2. A complete database of vibrationally detailed rate coefficients is constructed in a wide temperature range for high vibrational states up to nu = 25. In particular, the present work shows that the sextet potential energy surface plays a crucial role in the rovibrational relaxation process of O-2 + N collisions. The state-to-state rate coefficients increase by a factor of 2 to 6 when we consider the contribution of this sextet potential energy surface according to the corresponding weight factor, especially for vibrational energy transfer processes in single quantum jumps and/or high-temperature regimes. Furthermore, we also provide Arrhenius-type accurate fits for the vibrational state-specific rate coefficients of this collision system to achieve the flexible application of rate coefficients in numerical codes concerning air kinetics. Our results have implications for understanding the relaxation mechanism of the collision system with degenerate electronic states.
引用
收藏
页码:4929 / 4938
页数:10
相关论文
共 44 条
  • [1] Thermal relaxation of molecular oxygen in collisions with nitrogen atoms
    Andrienko, Daniil A.
    Boyd, Iain D.
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2016, 145 (01)
  • [2] N + O2(v) collisions: reactive, inelastic and dissociation rates for state-to-state vibrational kinetic models
    Armenise, I
    Esposito, F.
    [J]. CHEMICAL PHYSICS, 2021, 551
  • [3] WKB theory of large deviations in stochastic populations
    Assaf, Michael
    Meerson, Baruch
    [J]. JOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL, 2017, 50 (26)
  • [4] An improved potential energy surface and multi-temperature quasiclassical trajectory calculations of N2 + N2 dissociation reactions
    Bender, Jason D.
    Valentini, Paolo
    Nompelis, Ioannis
    Paukku, Yuliya
    Varga, Zoltan
    Truhlar, Donald G.
    Schwartzentruber, Thomas
    Candler, Graham V.
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2015, 143 (05)
  • [5] Thermal rate constants of the O-2+N->NO+O reaction based on the (2)A' and (4)A' potential-energy surfaces
    Bose, D
    Candler, GV
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1997, 107 (16) : 6136 - 6145
  • [6] Detailed analysis of vibrational nonequilibrium of molecular oxygen in shock-heated flow
    Boyd, Iain D.
    Josyula, Eswar
    [J]. PHYSICAL REVIEW FLUIDS, 2017, 2 (12):
  • [7] Models validation and code profiling in state-to-state simulations of shock heated air flows
    Campoli, L.
    Kunova, O.
    Kustova, E.
    Melnik, M.
    [J]. ACTA ASTRONAUTICA, 2020, 175 : 493 - 509
  • [8] Rate Effects in Hypersonic Flows
    Candler, Graham V.
    [J]. ANNUAL REVIEW OF FLUID MECHANICS, VOL 51, 2019, 51 : 379 - 402
  • [9] Thermodynamics, Transport and Kinetics of Equilibrium and Non-Equilibrium Plasmas: A State-to-State Approach
    Capitelli, M.
    Armenise, I.
    Bisceglie, E.
    Bruno, D.
    Celiberto, R.
    Colonna, G.
    D'Ammando, G.
    De Pascale, O.
    Esposito, F.
    Gorse, C.
    Laporta, V.
    Laricchiuta, A.
    [J]. PLASMA CHEMISTRY AND PLASMA PROCESSING, 2012, 32 (03) : 427 - 450
  • [10] Dynamics study of the N(4S)+O2 reaction and its reverse
    Caridade, PJBS
    Varandas, AJC
    [J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2004, 108 (16) : 3556 - 3564