Ab initio prediction of vibrational states of the HeCuF helium-containing complex

A global three-dimensional potential energy surface for the HeCuF system, which has a relatively large helium binding energy of ca. 6.2 kcal/mol, has been developed using the high-level ab initio CCSD(T) electronic structure method with scalar relativistic effects taken into account. Using the developed potential energy surface, vibrational states of 4HeCuF and 3HeCuF have been calculated quantum mechanically. Spectroscopic detection of these helium-containing complexes has been discussed.