State-Specific Dissociation and Inelastic Rate Constants for Collisions of H2 with H and He

被引:2
作者
Vargas, Joao [1 ,2 ,3 ]
Monge-Palacios, Manuel [1 ,2 ]
Lacoste, Deanna A. [1 ,2 ]
机构
[1] King Abdullah Univ Sci & Technol, Clean Combust Res Ctr, Thuwal 23955, Saudi Arabia
[2] King Abdullah Univ Sci & Technol, Mech Engn Program, Phys Sci & Engn Div, Thuwal 23955, Saudi Arabia
[3] Maastricht Univ, Circular Chem Engn Dept, NL-6200 MD Maastricht, Netherlands
关键词
Reaction Rate Constant; Planetary Science and Exploration; Planetary Probe; Thermodynamic Process; Collision Induced Dissociation; POTENTIAL-ENERGY SURFACE; RO-VIBRATIONAL EXCITATION; INTEGRAL CROSS-SECTIONS; AB-INITIO CALCULATION; MANY-BODY EXPANSION; FUNCTIONAL REPRESENTATION; REACTIVE SCATTERING; RATE COEFFICIENTS; HYDROGEN; HELIUM;
D O I
10.2514/1.T6878
中图分类号
O414.1 [热力学];
学科分类号
摘要
Recent reports have called for planetary probe missions to the outer planets of the solar system. To support these missions, kinetic data for processes involving molecular hydrogen are required in order to conduct the necessary computational and experimental studies. The data available in the literature are currently incomplete owing to the broad range of temperatures required for these computational studies. In this work, the rate constants for the state-specific dissociation and inelastic scattering collisions between molecular hydrogen and H and He were calculated using the quasi-classical trajectory method in a range of translational energy between 0.1 and 15 eV. Comparisons with the state-specific cross sections reported in the literature are made for both systems. The full set of ro-vibrational state-specific cross sections is then used to compute the corresponding dissociation and inelastic reaction rate constants between 1000 and 30,000 K. Thermal and state-specific data are made available.
引用
收藏
页码:210 / 221
页数:12
相关论文
共 64 条
  • [1] FURTHER-STUDIES OF HE-4-H-2 VIBRATIONAL-RELAXATION
    ALEXANDER, MH
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (10) : 4608 - 4615
  • [2] [Anonymous], 2022, National Academies of Sciences, Engineering, and Medicine, DOI DOI 10.17226/26522
  • [3] Highly accurate potential energy surface for the He-H2 dimer
    Bakr, Brandon W.
    Smith, Daniel G. A.
    Patkowski, Konrad
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2013, 139 (14)
  • [4] GRID METHODS FOR SOLVING THE SCHRODINGER-EQUATION AND TIME-DEPENDENT QUANTUM DYNAMICS OF MOLECULAR PHOTOFRAGMENTATION AND REACTIVE SCATTERING PROCESSES
    BALINTKURTI, GG
    DIXON, RN
    MARSTON, CC
    [J]. INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY, 1992, 11 (02) : 317 - 344
  • [5] Experimental and quantum mechanical study of the H+D2 reaction near 0.5 eV:: The assessment of the H3 potential energy surfaces
    Bañares, L
    Aoiz, FJ
    Herrero, VJ
    D'Mello, MJ
    Niederjohann, B
    Seekamp-Rahn, K
    Wrede, E
    Schnieder, L
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (15) : 6160 - 6169
  • [6] A REEVALUATION OF THE H3-POTENTIAL
    BAUSCHLICHER, CW
    LANGHOFF, SR
    PARTRIDGE, H
    [J]. CHEMICAL PHYSICS LETTERS, 1990, 170 (04) : 345 - 348
  • [7] THE H-3 POTENTIAL SURFACE REVISITED
    BLOMBERG, MRA
    LIU, B
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (02) : 1050 - 1051
  • [8] A refined H-3 potential energy surface
    Boothroyd, AI
    Keogh, WJ
    Martin, PG
    Peterson, MR
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (18) : 7139 - 7152
  • [9] AN IMPROVED H3 POTENTIAL-ENERGY SURFACE
    BOOTHROYD, AI
    KEOGH, WJ
    MARTIN, PG
    PETERSON, MR
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1991, 95 (06) : 4343 - 4359
  • [10] Accurate analytic He-H2 potential energy surface from a greatly expanded set of ab initio energies
    Boothroyd, AI
    Martin, PG
    Peterson, MR
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2003, 119 (06) : 3187 - 3207