T. Gonzalezlezana et al., AN ADIABATIC MODEL FOR RARE-GAS HALOGEN VAN-DER-WAALS COMPLEXES - APPLICATION TO HEBR2(B), Journal of molecular structure. Theochem, 433, 1998, pp. 107-111
An adiabatic approach to compute quasibound states of rare gas-halogen
van der Waals molecules is presented where the interhalogen vibration
al coordinate is considered as the 'slow' mode (i.e. it takes the plac
e of the nuclear coordinates in the traditional Born-Oppenheimer separ
ation). Although it might not seem intuitive (as far as the halogen vi
brational motion is not slower than the intermolecular one), it is sho
wn that a satisfactory (zero order) picture is provided for those stat
es where the halogen subunit is near dissociation. The method is appli
ed to HeBr2 (B,v), for which experimental data at very high v are avai
lable. Results are discussed in light of comparisons with 'exact' clos
e-coupling calculations. (C) 1998 Published by Elsevier Science B.V. A
ll rights reserved.