Abstract
Properties of the stationary points on the potential energy surface of the ClHCl and HCl2 systems have been calculated by several ab initio methods using large basis sets with extensive treatment of electron correlation. The most accurate results are consistent with experimental barrier estimates for the H + Cl2 → HCl + Cl and Cl + HCl → ClH + Cl reactions.
| Original language | English |
|---|---|
| Pages (from-to) | 415-422 |
| Number of pages | 8 |
| Journal | Chemical Physics Letters |
| Volume | 203 |
| Issue number | 4 |
| DOIs | |
| Publication status | Published - Feb 26 1993 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Spectroscopy
- Condensed Matter Physics
- Atomic and Molecular Physics, and Optics
- Surfaces and Interfaces
Cite this
Ab initio electronic structure calculations of stationary points and barrier heights for the ClHCl and HCl2 systems. / Vincent, M. A.; Connor, J. N L; Gordon, Mark S.; Schatz, George C.
In: Chemical Physics Letters, Vol. 203, No. 4, 26.02.1993, p. 415-422.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Ab initio electronic structure calculations of stationary points and barrier heights for the ClHCl and HCl2 systems
AU - Vincent, M. A.
AU - Connor, J. N L
AU - Gordon, Mark S.
AU - Schatz, George C
PY - 1993/2/26
Y1 - 1993/2/26
N2 - Properties of the stationary points on the potential energy surface of the ClHCl and HCl2 systems have been calculated by several ab initio methods using large basis sets with extensive treatment of electron correlation. The most accurate results are consistent with experimental barrier estimates for the H + Cl2 → HCl + Cl and Cl + HCl → ClH + Cl reactions.
AB - Properties of the stationary points on the potential energy surface of the ClHCl and HCl2 systems have been calculated by several ab initio methods using large basis sets with extensive treatment of electron correlation. The most accurate results are consistent with experimental barrier estimates for the H + Cl2 → HCl + Cl and Cl + HCl → ClH + Cl reactions.
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UR - http://www.scopus.com/inward/citedby.url?scp=0000404179&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(93)85591-B
DO - 10.1016/0009-2614(93)85591-B
M3 - Article
VL - 203
SP - 415
EP - 422
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 4
ER -