Abstract
Ab initio calculations are presented for three possible conformations of the n-propyl radical. The completely optimized geometry and total energy for each conformation is found by using the gradient method. The theoretical results show that the conformations are energetically very close to each other. This agrees with experimental studies on the n-propyl radical in rare gas matrices but disagrees with experiments performed in solutions.
| Original language | English |
|---|---|
| Pages (from-to) | 2095-2098 |
| Number of pages | 4 |
| Journal | Journal of Chemical Physics |
| Volume | 71 |
| Issue number | 5 |
| Publication status | Published - 1979 |
Fingerprint
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
Cite this
Ab initio study for the structure of propane and the n-propyl radical. / Pacansky, J.; Dupuis, Michel.
In: Journal of Chemical Physics, Vol. 71, No. 5, 1979, p. 2095-2098.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Ab initio study for the structure of propane and the n-propyl radical
AU - Pacansky, J.
AU - Dupuis, Michel
PY - 1979
Y1 - 1979
N2 - Ab initio calculations are presented for three possible conformations of the n-propyl radical. The completely optimized geometry and total energy for each conformation is found by using the gradient method. The theoretical results show that the conformations are energetically very close to each other. This agrees with experimental studies on the n-propyl radical in rare gas matrices but disagrees with experiments performed in solutions.
AB - Ab initio calculations are presented for three possible conformations of the n-propyl radical. The completely optimized geometry and total energy for each conformation is found by using the gradient method. The theoretical results show that the conformations are energetically very close to each other. This agrees with experimental studies on the n-propyl radical in rare gas matrices but disagrees with experiments performed in solutions.
UR - http://www.scopus.com/inward/record.url?scp=0043135944&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0043135944&partnerID=8YFLogxK
M3 - Article
VL - 71
SP - 2095
EP - 2098
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 5
ER -