The interaction potential of a He-BH complex is investigated by the coupled-cluster single-double plus perturbative triples （CCSD （T）） method and an augmented correlation consistent polarized valence （aug-cc-pV）5Z basis set extended with a set of （3s3p2dlflg） midbond functions. Using the five two-dimensional model potentials, the first three-dimensional interaction potential energy surface is constructed by interpolating along （r-re） by using a fourth-order polynomial. The cross sections for the rovibrational relaxation of BH in cold and ultracold collisions with 3He atom are calculated based on the three-dimensional potential. The results show that the △v =-1 transition is more efficient than the △v=-2 transition, and that the process of relaxation takes place mainly between rotational energy levels with the same vibration state and the △j=-1 transition is the most efficient. The zero temperature quenching rate coefficient is finite as predicted by Wigner＇s law. The resonance is found to take place around 0.1-1 cm^-1 translational energy, which gives rise to a step in the rate coefficients for temperatures around 0.1-1 K. The final rotational distributions in the state v = 0 resulting from the quenching of state （v = 1,j = 0） at three energies corresponding to the three different regimes are also given.
An accurate three-dimensional potential energy surface(PES) for the He-Na2 van der Waals comple was calculated at the coupled cluster singles-and-doubles with noniterative inclusion of connecte triple(CCSD(T)) level of theory.A mixed basis set,aug-cc-pVQZ for the He atom and cc-pCVQZ for th sodium atom,and an additional(3s3p2d1f) set of midbond functions were used.The computed inte action energies in 819 configurations were fitted to a 96-parameter analytic potential model by leas squares fitting.The PES has two shallow wells corresponding to the T-shaped structure and the linea configuration,which are located at 12.5a0 and 14 a0 with depths of 1.769 and 1.684 cm-1,respectivel The whole potential energy surface exhibits weak anisotropy.Based on the fitted PES,state-to-stat differential cross sections were calculated.
WANG Yue,HUANG WuYing,FENG ErYin& CUI ZhiFeng Department of Physics,Anhui Normal University,Wuhu 241000,China
