Proton-transport catalysis, proton abstraction, and proton exchange in HF+HOC+ and H2O+HOC+ and analogous deuterated reactions

被引:22
作者
Collins, MA [1 ]
Radom, L [1 ]
机构
[1] Australian Natl Univ, Res Sch Chem, Canberra, ACT 0200, Australia
关键词
D O I
10.1063/1.1559480
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
Classical simulations of the reactions of HF and H2O with HOC+ have been carried out on interpolated ab initio potential energy surfaces. Rearrangement (X+HOC+-->OCH++X), abstraction (X+HOC+-->XH++OC), (X=HF or H2O), exchange (e.g., DY+HOC+-->HY+DOC+), and exchange-rearrangement (e.g., DY+HOC+-->OCD++YH) (Y=F or HO or DO) reactions are observed. However, the abstraction reaction is dominant for both the HF+HOC+ and H2O+HOC+ systems. (C) 2003 American Institute of Physics.
引用
收藏
页码:6222 / 6229
页数:8
相关论文
共 38 条
[1]  
Allen M. P., 1987, COMPUTER SIMULATION, P146
[2]   Interpolated potential energy surface and dynamics for the reactions between N(4S) and H3+(1A1′) [J].
Bettens, RPA ;
Collins, MA .
JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (22) :9728-9736
[3]   Learning to interpolate molecular potential energy surfaces with confidence: A Bayesian approach [J].
Bettens, RPA ;
Collins, MA .
JOURNAL OF CHEMICAL PHYSICS, 1999, 111 (03) :816-826
[4]   Potential energy surfaces and dynamics for the reactions between C(3P) and H3+(1A1′) [J].
Bettens, RPA ;
Collins, MA .
JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (06) :2424-2433
[5]   Interpolated potential energy surface and reaction dynamics for O(3P)+H3+(1A1') and OH+(3Σ-)+H2(1Σg+) [J].
Bettens, RPA ;
Hansen, TA ;
Collins, MA .
JOURNAL OF CHEMICAL PHYSICS, 1999, 111 (14) :6322-6332
[6]   PROTON TRANSPORT IN THE CATALYZED GAS-PHASE ISOMERIZATION OF PROTONATED MOLECULES [J].
BOHME, DK .
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY AND ION PROCESSES, 1992, 115 (2-3) :95-110
[7]   UNIDENTIFIED INTERSTELLAR MICROWAVE LINE [J].
BUHL, D ;
SNYDER, LE .
NATURE, 1970, 228 (5268) :267-&
[8]   Proton-transport catalysis: A systematic study of the rearrangement of the isoformyl cation to the formyl cation [J].
Chalk, AJ ;
Radom, L .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1997, 119 (32) :7573-7578
[9]   Ion-transport catalysis:: Catalyzed isomerizations of NNH+ and NNCH3+ [J].
Chalk, AJ ;
Radom, L .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1999, 121 (07) :1574-1581
[10]   Application of interpolated potential energy surfaces to quantum reactive scattering [J].
Collins, MA ;
Zhang, DH .
JOURNAL OF CHEMICAL PHYSICS, 1999, 111 (22) :9924-9931