An ab initio analytical potential energy surface called BW3 for the ClH₂
reactive system is presented. The fit of this surface is based on about
1 200 ab initio energy points, computed with multi-reference
configuration interaction(MRCI) and scaling external correlation (SEC)
method and a very large basis set. The precision in the fit is very
high. The BW3 surface could reproduce correctly the dissociation energy
of H-2 and HCl, and the endothermicity of the Cl + H-2 abstraction
reaction. For the Cl + H-2 abstraction reaction, the saddle point of BW3
lies in collinear geometries, and the barrier height is 32.84 kJ/mol;
for the H + ClH exchange reaction, the barrier of BW3 is also linear,
with a height of 77.40 kJ/mol.
%0 Journal Article
%1 publ9339208
%A Bian, Wensheng
%A Liu, Chengbu
%A Werner, H J
%D 2000
%J Sci. China, Ser. B Chem.
%K chemie imported werner from:alexanderdenzel theoretische stuttgart theochem
%N 4
%P 396–404
%R 10.1007/BF02969445
%T Fully ab initio potential energy surface for ClH₂ reactive system
%U http://dx.doi.org/10.1007/BF02969445
%V 43
%X An ab initio analytical potential energy surface called BW3 for the ClH₂
reactive system is presented. The fit of this surface is based on about
1 200 ab initio energy points, computed with multi-reference
configuration interaction(MRCI) and scaling external correlation (SEC)
method and a very large basis set. The precision in the fit is very
high. The BW3 surface could reproduce correctly the dissociation energy
of H-2 and HCl, and the endothermicity of the Cl + H-2 abstraction
reaction. For the Cl + H-2 abstraction reaction, the saddle point of BW3
lies in collinear geometries, and the barrier height is 32.84 kJ/mol;
for the H + ClH exchange reaction, the barrier of BW3 is also linear,
with a height of 77.40 kJ/mol.
@article{publ9339208,
abstract = {An ab initio analytical potential energy surface called BW3 for the ClH₂
reactive system is presented. The fit of this surface is based on about
1 200 ab initio energy points, computed with multi-reference
configuration interaction(MRCI) and scaling external correlation (SEC)
method and a very large basis set. The precision in the fit is very
high. The BW3 surface could reproduce correctly the dissociation energy
of H-2 and HCl, and the endothermicity of the Cl + H-2 abstraction
reaction. For the Cl + H-2 abstraction reaction, the saddle point of BW3
lies in collinear geometries, and the barrier height is 32.84 kJ/mol;
for the H + ClH exchange reaction, the barrier of BW3 is also linear,
with a height of 77.40 kJ/mol.},
added-at = {2019-03-01T15:49:35.000+0100},
author = {Bian, Wensheng and Liu, Chengbu and Werner, H J},
biburl = {https://puma.ub.uni-stuttgart.de/bibtex/25ece56111a2b5b88cc3e98dbd228eee0/theochem},
doi = {10.1007/BF02969445},
interhash = {60c0b58f4d7b33ec15b39d3e4bf4b2d4},
intrahash = {5ece56111a2b5b88cc3e98dbd228eee0},
issn = {10069291},
journal = {Sci. China, Ser. B Chem.},
keywords = {chemie imported werner from:alexanderdenzel theoretische stuttgart theochem},
number = 4,
pages = {396–404},
timestamp = {2019-03-01T14:49:35.000+0100},
title = {{Fully ab initio potential energy surface for ClH₂ reactive system}},
url = {http://dx.doi.org/10.1007/BF02969445},
volume = 43,
year = 2000
}
