论文部分内容阅读
A globally accurate double many-body expansion (DMBE)1 potential energy surface (PES) is reported for the electronic ground-state HLi2 by fitting ab initio energies calculated using the multireference configuration interaction (MRCI) method with the aug-cc-pV5Z basis set.The total 3700 ab initio energies are used to map the PES, with their dynamical correlation are semiempirical～y corrected by the double many-body expansion-scaled external correlation (DMBE-SEC) method.The maximal error of the fitted potential energy curves of Li2 and LiH are 0.19 and 0.12 kcal mol-1, respectively.