In a crossed molecular-beam study we have measured angular and time-of-flight distributions of the product LiF from the reaction Li + HF(upsilon = 0)–>LiF + H at various collision energies ranging from 97 to 363 meV for three markedly different rotational state distributions of HF obtained at nozzle temperatures close to 315, 510, and 850 K. Particularly, for the low and intermediate collision energies we observe significant effects of the varying j-state populations on the shape of the product angular distributions. At 315 K an additional feature appears in the angular distributions which is interpreted as being due to scattering from HF dimers. The experimental data are compared with simulations of the monomer reaction based on extensive quasiclassical trajectory calculations on a new state-of-the-art ab initio potential energy surface. We find an overall good agreement between the theoretical simulations and the experimental data for the title reaction, especially at the highest HF nozzle temperature
%0 Journal Article
%1 Bobbenkamp2005
%A Bobbenkamp, Rolf
%A Paladini, Alessandra
%A Russo, Andrea
%A Loesch, H. J.
%A Meńndez, Marta
%A Verdasco, Enrique
%A Aoiz, F. J.
%A Werner, H. J.
%D 2005
%J J. Chem. Phys.
%K chemie imported werner from:alexanderdenzel theoretische stuttgart theochem
%N 24
%P 244304
%R 10.1063/1.1942496
%T Effect of rotational energy on the reaction Li+HF(v=0,j) →LiF+H: An experimental and computational study
%U http://dx.doi.org/10.1063/1.1942496
%V 122
%X In a crossed molecular-beam study we have measured angular and time-of-flight distributions of the product LiF from the reaction Li + HF(upsilon = 0)–>LiF + H at various collision energies ranging from 97 to 363 meV for three markedly different rotational state distributions of HF obtained at nozzle temperatures close to 315, 510, and 850 K. Particularly, for the low and intermediate collision energies we observe significant effects of the varying j-state populations on the shape of the product angular distributions. At 315 K an additional feature appears in the angular distributions which is interpreted as being due to scattering from HF dimers. The experimental data are compared with simulations of the monomer reaction based on extensive quasiclassical trajectory calculations on a new state-of-the-art ab initio potential energy surface. We find an overall good agreement between the theoretical simulations and the experimental data for the title reaction, especially at the highest HF nozzle temperature
@article{Bobbenkamp2005,
abstract = {In a crossed molecular-beam study we have measured angular and time-of-flight distributions of the product LiF from the reaction Li + HF(upsilon = 0)–>LiF + H at various collision energies ranging from 97 to 363 meV for three markedly different rotational state distributions of HF obtained at nozzle temperatures close to 315, 510, and 850 K. Particularly, for the low and intermediate collision energies we observe significant effects of the varying j-state populations on the shape of the product angular distributions. At 315 K an additional feature appears in the angular distributions which is interpreted as being due to scattering from HF dimers. The experimental data are compared with simulations of the monomer reaction based on extensive quasiclassical trajectory calculations on a new state-of-the-art ab initio potential energy surface. We find an overall good agreement between the theoretical simulations and the experimental data for the title reaction, especially at the highest HF nozzle temperature},
added-at = {2019-03-01T15:49:40.000+0100},
author = {Bobbenkamp, Rolf and Paladini, Alessandra and Russo, Andrea and Loesch, H. J. and Me{\'{n}}ndez, Marta and Verdasco, Enrique and Aoiz, F. J. and Werner, H. J.},
biburl = {https://puma.ub.uni-stuttgart.de/bibtex/25a8c20426f3c86c780cb5c1f404133fa/theochem},
doi = {10.1063/1.1942496},
interhash = {091feb14b81bc4142b43439436e778f7},
intrahash = {5a8c20426f3c86c780cb5c1f404133fa},
issn = {00219606},
journal = {J. Chem. Phys.},
keywords = {chemie imported werner from:alexanderdenzel theoretische stuttgart theochem},
month = jun,
number = 24,
pages = 244304,
pmid = {16035754},
timestamp = {2019-03-01T14:49:40.000+0100},
title = {{Effect of rotational energy on the reaction Li+HF(v=0,j) →LiF+H: An experimental and computational study}},
url = {http://dx.doi.org/10.1063/1.1942496},
volume = 122,
year = 2005
}
