CCSD(T) intermolecular potential between He atom and CIF molecule: Comparison with experiment

7 pags., 3 figs., 7 tabs.The ground potential energy surface was calculated for the He-ClF complex at the CCSD(T) level of theory. As in other studies on rare gas-dihalogen complexes, the existence of two relatively isolated (linear and T-shaped) minima was established. A third isomer was also predicted for an antilinear structure lying 6.8 cm-1 above the ground vdW state of the complex. Bound state calculations were carried out for the considered CCSD(T) surface and transition frequencies up to J=3 were evaluated. By comparing the results with the experimentally determined ones, the quality of the CCSD(T) potential was tested.This work has been supported by DGICYT, Spain, Grant No. BFM 2001-2179 and by a European TMR network, Grant No. HPRN-CT-1999-00005. C.C. is indebted to CNPq, Brazil for supporting his postdoctoral at CSIC, Proc. 200688/ 00-6.Peer Reviewe