Direct ab initio molecular dynamics study of C++H2O

被引：15
|
作者：
Ishikawa, Y
Binning, RC
Ikegami, T
机构：
[1] Univ Puerto Rico, Dept Chem, San Juan, PR 00931 USA
[2] Inst Mol Sci, Dept Theoret Studies, Okazaki, Aichi 4448585, Japan
来源：
CHEMICAL PHYSICS LETTERS | 2001年 / 343卷 / 3-4期
基金：
美国国家航空航天局;
关键词：
D O I：
10.1016/S0009-2614(01)00694-7
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：
An ab initio QCISD/6-31+G* direct molecular dynamics (MD) study of the reaction of C+ with water has been performed and the mechanism of reaction examined. Principal products are isoformyl cation, HOC+, and H atom. There are two main channels, direct 'knock out' of a hydrogen, and via an intermediate, H2OC+, The intermediate is one not previously proposed in either experimental or theoretical studies of the reaction. Most product HOC+ molecules were found to be internally energetic enough to isomerize to formyl cation, HCO+. (C) 2001 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：413 / 419
页数：7
相关论文
共 50 条
  • [21] Direct ab initio molecular dynamics study of the protonation of nitric acid
    Ishikawa, Y
    Binning, RC
    CHEMICAL PHYSICS LETTERS, 2001, 338 (4-6) : 353 - 360
  • [22] Reactions associated with ionization in water:: A direct ab initio dynamics study of ionization in (H2O)17
    Furuhama, A
    Dupuis, M
    Hirao, K
    JOURNAL OF CHEMICAL PHYSICS, 2006, 124 (16):
  • [23] Characterization of amorphous In2O3: An ab initio molecular dynamics study
    Aliano, Antonio
    Catellani, Alessandra
    Cicero, Giancarlo
    APPLIED PHYSICS LETTERS, 2011, 99 (21)
  • [24] Ionization dynamics of aminopyridine dimer: a direct ab initio molecular dynamics (MD) study
    Tachikawa, Hiroto
    Fukuzumi, Takahiro
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2011, 13 (13) : 5881 - 5887
  • [25] Direct ab initio dynamics study of the photoelectron detachment processes of the H3O- anion
    Igarashi, M
    Tachikawa, H
    INTERNATIONAL JOURNAL OF MASS SPECTROMETRY, 2000, 197 : 243 - 252
  • [26] Ab initio molecular dynamics and quasichemical study of H+(aq)
    Asthagiri, D
    Pratt, LR
    Kress, JD
    PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2005, 102 (19) : 6704 - 6708
  • [27] Is the structure of hydroxide dihydrate OH−(H2O)2? An ab initio path integral molecular dynamics study
    Yudai Ogata
    Yukio Kawashima
    Kaito Takahashi
    Masanori Tachikawa
    Theoretical Chemistry Accounts, 2015, 134 (1)
  • [28] Ab initio molecular dynamics study of single phase SiO2-H2O fluids at supercritical conditions
    Spiekermann, Georg
    Jahn, Sandro
    GEOCHIMICA ET COSMOCHIMICA ACTA, 2010, 74 (12) : A982 - A982
  • [29] Direct ab initio dynamics study of the reaction of C2(A3Πu) radical with C2H6
    Li, Na
    Huo, Rui-Ping
    Zhang, Xiang
    Huang, Xu-Ri
    Li, Ji-Lai
    Sun, Chia-Chung
    CHEMICAL PHYSICS LETTERS, 2011, 503 (4-6) : 210 - 214
  • [30] Direct ab initio molecular dynamics study of F atom reaction with methane
    Tian, Xiaofeng
    Gao, Tao
    He, Na
    Zhang, Zhihui
    MOLECULAR PHYSICS, 2008, 106 (24) : 2717 - 2724
12345