%0 Journal Article %1 publ9339035 %A Knowles, Peter J. %A Stark, Klaus %A Werner, Hans Joachim %D 1991 %J Chem. Phys. Lett. %K chemie imported werner from:alexanderdenzel theoretische stuttgart theochem %N 5-6 %P 555–561 %R 10.1016/0009-2614(91)80259-Z %T A full-CI study of the energetics of the reaction F + H₂ → HF⁺H %U http://dx.doi.org/10.1016/0009-2614(91)80259-Z %V 185 %X Benchmark full configuration interaction calculations are reported for the barrier and exothermicity of the reaction F+H₂→HF⁺H. All nine valence electrons are correlated in a triple zeta+polarization basis set. The FCI barrier height is very close to that obtained using large scale multireference CI with the Davidson correction in the same orbital basis set, and lends support to a value for the collinear barrier of 1.93 kcal mol-1, obtained with the same MRCI+Q calculation in an extended orbital basis set. The MRCI+Q in the extended basis set predicts a classical barrier of 1.53 kcal mol-1 at a non-linear geometry. © 1991.

@article{publ9339035, abstract = {Benchmark full configuration interaction calculations are reported for the barrier and exothermicity of the reaction F+H₂→HF⁺H. All nine valence electrons are correlated in a triple zeta+polarization basis set. The FCI barrier height is very close to that obtained using large scale multireference CI with the Davidson correction in the same orbital basis set, and lends support to a value for the collinear barrier of 1.93 kcal mol-1, obtained with the same MRCI+Q calculation in an extended orbital basis set. The MRCI+Q in the extended basis set predicts a classical barrier of 1.53 kcal mol-1 at a non-linear geometry. {\textcopyright} 1991.}, added-at = {2019-03-01T15:49:34.000+0100}, author = {Knowles, Peter J. and Stark, Klaus and Werner, Hans Joachim}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/250fdf333c7d46b02504933a2dc16cf5a/theochem}, doi = {10.1016/0009-2614(91)80259-Z}, interhash = {b691e3cd4a802225b22dad326b1c06b0}, intrahash = {50fdf333c7d46b02504933a2dc16cf5a}, issn = {00092614}, journal = {Chem. Phys. Lett.}, keywords = {chemie imported werner from:alexanderdenzel theoretische stuttgart theochem}, number = {5-6}, pages = {555–561}, timestamp = {2019-03-01T14:49:34.000+0100}, title = {{A full-CI study of the energetics of the reaction F + H₂ → HF⁺H}}, url = {http://dx.doi.org/10.1016/0009-2614(91)80259-Z}, volume = 185, year = 1991 }