关键词: 收缩高斯基, 原子簇, 化学键

Abstract: In this paper, ab initio calculations on Sc₁₃ are performed based on the symmetry reduction of icosahedral group.The ground state configuration is a_g²t_1M⁶h_g¹⁰a_g²g_M⁸t_2M⁶t_1M⁵,²T_1u, which is in agreement with the ESRexplanations.The calculated results indicate that during the formation of the Sc₁₃ the Sc atoms undergo an s-d electron excitation, i.e., from filled 4s shells to unfilled 3d shells, so 4s and 3d electrons all play an important role in the bonding.The bond energy Sc₁₃ can exist stably.The reasonable choice of the contracted degree of the used basis set is very important to describe wavefunction of Sc₁₃.

Key words: Contracted Gaussian basis sets, Cluster, Chemical bond