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On the transition state of the Li + Hcl reaction

1986; Elsevier BV; Volume: 127; Issue: 1 Linguagem: Inglês

10.1016/s0009-2614(86)80211-1

1873-4448

E. Garcı́a, Antonio Laganà, Paolo Palmieri,

Molecular Spectroscopy and Structure

Ab initio Cl computations have been performed to evaluate the geometry and energy of the transition state for the reaction Li + HCl → LiCl + H. As for the related Li + HF system, the transition state is computed to have a bent structure, in contrast with an earlier prediction based on a semi-empirical calculation.