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Anabinitiostudy of the O(1D)+HCl reaction

Authors :
Guillermo Ochoa de Aspuru
María Luz Hernández
Marzio Rosi
Antonio Laganà
Antonio Sgamellotti
Carmen Redondo
Source :
The Journal of Chemical Physics. 105:2710-2718
Publication Year :
1996
Publisher :
AIP Publishing, 1996.

Abstract

The potential energy surface of the O(1D)+HCl reaction has been calculated at an ab initio level. The calculated values have been fitted using a bond‐order polynomial. On this potential energy surface quasiclassical trajectory calculations have been performed. These calculations reproduce most of the available experimental information better than the other existing potential energy surfaces.

Details

ISSN :
10897690 and 00219606
Volume :
105
Database :
OpenAIRE
Journal :
The Journal of Chemical Physics
Accession number :
edsair.doi...........c24744aa9e073d94c4e4441b6ce62e18
Full Text :
https://doi.org/10.1063/1.472159