Calculated scattering length for spin-polarized metastable helium

摘要

A theoretical study is performed to re-evaluate the scattering length for spin-polarized metastable helium. The ~4SUM_g~+ potential is calculated with three huge basis sets, as well as one previously proposed, using two ab initio approaches: a large configuration interaction method and a coupled-cluster method. The influence of a dummy basis set is analyzed and shown to yield spurious behavior in the energy decrease, roughly Gaussian with changing separation of the dummy basis from the molecule. The scattering length is found to be extremely sensitive here even to tiny details of the potential because the potential is very close to supporting a fifteenth rotationless vibrational level. This behavior can be rationalized using semiclassical methods. From this study we conclude that there are certainly 15 vibrational levels and that the dissociation energy is most probably 1045.2 +- 1 cm~(-1), while our final result for the scattering length, a = 291 a_0, is best considered as an upper limit.