Energetics and dynamics of intermolecular proton-transfer processes. 2. Ab initio direct dynamics calculations of the reaction H3O+ + NH3 -&gt NH4+ + H2O

被引:0
|
作者
Bueker, Heinz Hermann
Helgaker, Trygve
Ruud, Kenneth
Uggerud, Einar
机构
来源
Journal of Physical Chemistry | 1996年 / 100卷 / 38期
关键词
D O I
暂无
中图分类号
学科分类号
摘要
引用
收藏
相关论文
共 50 条
  • [31] NATURE OF BONDING OF LI+ TO H2O AND NH3 - AB-INITIO STUDIES
    WOODIN, RL
    HOULE, FA
    GODDARD, WA
    CHEMICAL PHYSICS, 1976, 14 (03) : 461 - 468
  • [32] QUANTUM DYNAMICS OF PROTON-TRANSFER IN THE H3O+-H2O COMPLEX
    LAMI, A
    VILLANI, G
    CHEMICAL PHYSICS LETTERS, 1995, 238 (1-3) : 137 - 142
  • [33] Solubility of ammonium paratungstate in the system NH3·H2O·H2O
    WAN Linsheng
    Rare Metals, 2003, (01) : 10 - 13
  • [34] Interaction in the ternary complexes of HCl-methanol-X, X = H2O or NH3: Ab initio calculations and on-the-fly molecular dynamics
    Kulczycka, Katarzyna
    Kalbarczyk, Pawel
    Uras-Aytemiz, Nevin
    Sadlej, Joanna
    JOURNAL OF PHYSICAL CHEMISTRY A, 2008, 112 (17): : 3870 - 3878
  • [35] FULL CI CALCULATIONS ON BH, H2O, NH3 AND HF
    HARRISON, RJ
    HANDY, NC
    CHEMICAL PHYSICS LETTERS, 1983, 95 (4-5) : 386 - 391
  • [36] SPECIATION, STRUCTURAL CHARACTERISTICS AND PROTON DYNAMICS IN THE SYSTEMS NH4NO3-CENTER-DOT-1.5H2O AND NH4NO3-CENTER-DOT-1.5H2O- (HNO3,NH4F,NH3)-H2O AT 50-DEGREES-C
    BENGTSSON, LA
    FROSTEMARK, F
    HOLMBERG, B
    JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1994, 90 (04): : 559 - 570
  • [37] A Study of Solid CO2/NH3 and NH3/H2O by XPS
    Dillingham, T.R.
    Cornelison, D.M.
    Surface Science Spectra, 2002, 9 (01): : 12 - 20
  • [38] Direct ab initio molecular dynamics study of NO2++(H2O)4→HNO3(H7O3+)
    Ishikawa, Y
    Binning, RC
    Shramek, NS
    CHEMICAL PHYSICS LETTERS, 1999, 313 (1-2) : 341 - 350
  • [39] Bond-orbital calculations for CH4, NH3 and H2O
    Krell, J.
    Zuhrt, Ch.
    Zuelicke, L.
    CHEMICAL PHYSICS LETTERS, 1969, 4 (05) : 261 - 262
  • [40] Ternary nucleation of H2SO4, NH3 and H2O
    Kulmala, M
    Korhonen, P
    Laaksonen, A
    Viisanen, Y
    McGraw, R
    Seinfeld, JH
    NUCLEATION AND ATMOSPHERIC AEROSOLS 2000, 2000, 534 : 111 - 114