Abstract
Extensive quasiclassical trajectory calculations using a valence bond diatomics-in-molecules potential energy surface indicate that in reactions of C(1 D) with HI the products CI + H should be slightly favoured over CH +I, the more exothermic products, at center-of-mass collision energies below ~ 2.5 eV. Above that energy, CH is the only diatomic product formed, but this high-energy CH product may dissociate upon subsequent collisions in a hot-atom experiment with a neon moderator. At the lower energies, nearly all the reactive collisions proceed via an insertion/decomposition mechanism. At higher energies, direct abstraction processes increase in importance.
| Original language | English |
|---|---|
| Pages (from-to) | 215-220 |
| Number of pages | 6 |
| Journal | Radiochimica Acta |
| Volume | 28 |
| Issue number | 4 |
| DOIs | |
| Publication status | Published - 1981 |
Fingerprint
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
Cite this
Quasiclassical trajectory study of hot-atom reactions of c(1 d) with hi. / Kroger, P. M.; Muckerman, James.
In: Radiochimica Acta, Vol. 28, No. 4, 1981, p. 215-220.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Quasiclassical trajectory study of hot-atom reactions of c(1 d) with hi
AU - Kroger, P. M.
AU - Muckerman, James
PY - 1981
Y1 - 1981
N2 - Extensive quasiclassical trajectory calculations using a valence bond diatomics-in-molecules potential energy surface indicate that in reactions of C(1 D) with HI the products CI + H should be slightly favoured over CH +I, the more exothermic products, at center-of-mass collision energies below ~ 2.5 eV. Above that energy, CH is the only diatomic product formed, but this high-energy CH product may dissociate upon subsequent collisions in a hot-atom experiment with a neon moderator. At the lower energies, nearly all the reactive collisions proceed via an insertion/decomposition mechanism. At higher energies, direct abstraction processes increase in importance.
AB - Extensive quasiclassical trajectory calculations using a valence bond diatomics-in-molecules potential energy surface indicate that in reactions of C(1 D) with HI the products CI + H should be slightly favoured over CH +I, the more exothermic products, at center-of-mass collision energies below ~ 2.5 eV. Above that energy, CH is the only diatomic product formed, but this high-energy CH product may dissociate upon subsequent collisions in a hot-atom experiment with a neon moderator. At the lower energies, nearly all the reactive collisions proceed via an insertion/decomposition mechanism. At higher energies, direct abstraction processes increase in importance.
UR - http://www.scopus.com/inward/record.url?scp=84913888883&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84913888883&partnerID=8YFLogxK
U2 - 10.1524/ract.1981.28.4.215
DO - 10.1524/ract.1981.28.4.215
M3 - Article
VL - 28
SP - 215
EP - 220
JO - Radiochimica Acta
JF - Radiochimica Acta
SN - 0033-8230
IS - 4
ER -