Chemical Physics Letters, Vol.351, No.3-4, 295-301, 2002
Transition state spectroscopy of the excited electronic states of Li-HF
The A, B, B' <-- X absorption spectrum of Li-HF has been simulated and compared to recent experimental data by Polanyi and co-workers [J. Chem. Phys. 113 (2000) 9897], Global potential energy surfaces were fitted for the four electronic states involved, based on about 3000 ab initio adiabatic energies calculated at MRDCI level. A single rotational transition J = 0 <-- J = 1 was simulated using a wavepacket method for several vibrational states of the Li-HF(X) complex. The rotational and vibrational temperature were fitted to reproduce the experimental results. The attribution of some peaks of the spectrum differs from that made in the experimental work. (C) 2002 Elsevier Science B.V. All rights reserved.