Accurate ab initio electronic structure calculations of the stable helium complex: HeBeO

A three-dimensional global potential energy surface for the simple helium-containing complex HeBeO is developed at a highly-accurate CASPT2 ab initio level with large basis sets. Both time-dependent and time-independent quantum dynamics calculations have subsequently been performed to obtain wavefunctions of bound vibrational states as well as resonance states on the newly developed potential surface. It has been found that the system has more than 10 bound vibrational states even for zero total angular momentum. Quantum number assignment for the obtained vibrational states is also given.