TY - JOUR
T1 - Proton-transport catalysis and proton-abstraction reactions
T2 - An ab initio dynamical study of X+HOC+ and XH++CO (X=Ne, Ar, and Kr)
AU - Collins, Michael A.
AU - Petrie, Simon
AU - Chalk, Andrew J.
AU - Radom, Leo
PY - 2000/4/15
Y1 - 2000/4/15
N2 - Ab initio potential energy surfaces have been constructed and used to carry out classical simulations of the reactions of X with HOC+ and of XH+ with CO (X=Ne, Ar, and Kr). The competition between rearrangement, X+HOC+ →OCH++X, and abstraction, X+HOC+-→XH++CO, has been examined, and found to favor abstraction in the cases where both processes are energetically allowed. The reaction of XH+ with CO is found to produce highly vibrationally excited [CHO]+ products.
AB - Ab initio potential energy surfaces have been constructed and used to carry out classical simulations of the reactions of X with HOC+ and of XH+ with CO (X=Ne, Ar, and Kr). The competition between rearrangement, X+HOC+ →OCH++X, and abstraction, X+HOC+-→XH++CO, has been examined, and found to favor abstraction in the cases where both processes are energetically allowed. The reaction of XH+ with CO is found to produce highly vibrationally excited [CHO]+ products.
UR - http://www.scopus.com/inward/record.url?scp=0000137990&partnerID=8YFLogxK
U2 - 10.1063/1.481235
DO - 10.1063/1.481235
M3 - Article
SN - 0021-9606
VL - 112
SP - 6625
EP - 6634
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 15
ER -