Calculated versus measured cross sections: the Li + HF reaction

Article type: Research Article

Authors: Piermarini, Valentina^{; 1} | Crocchianti, Stefano^{; 2; 3} | Laganà, Antonio^{; 4}

Affiliations: Dipartimento di Chimica, Università di Perugia, Perugia, Italy

Correspondence: [3] Corresponding author.

Note: [1] tina@mail.dyn.unipg.it.

Note: [2] croc@mail.dyn.unipg.it.

Note: [4] lag@unipg.it.

Abstract: Time-dependent, quantum mechanical values of the reactive probability for the Li + HF(v = 0, j = 0) → LiF + H system have been calculated for a sufficiently extended interval of energy. From these values estimates of the reactive cross section were obtained using an energy shifting model. A comparison of theoretical predictions with experimental data is also given.

Keywords: Wavepackets, reaction probabilities, reactive cross sections, Li + HF reaction

Keywords: 81-XX

DOI: 10.3233/JCM-2002-23-409

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 2, no. 3-4, pp. 361-367, 2002