Ab initio Studies on Icosahederal Molecules (Ⅲ) ——The Electronic Structure of Sc13

Chem. J. Chinese Universities ›› 1993, Vol. 14 ›› Issue (7): 975.

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Ab initio Studies on Icosahederal Molecules (Ⅲ) ——The Electronic Structure of Sc₁₃

ZHANG Ming-Yu, YU Wei-Zhou, LI Xiao-Tian, JIANG Yuan-Sheng

Institute of Theoretical Chemistry, Jilin Uviversity; State Key Laboratoryof Computational Theoretical Chemistry, Changchun, 130023

Received:1992-09-13 Revised:1993-02-24 Online:1993-07-24 Published:1993-07-24

Abstract

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

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ZHANG Ming-Yu, YU Wei-Zhou, LI Xiao-Tian, JIANG Yuan-Sheng. Ab initio Studies on Icosahederal Molecules (Ⅲ) ——The Electronic Structure of Sc₁₃[J]. Chem. J. Chinese Universities, 1993, 14(7): 975.

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Ab initio Studies on Icosahederal Molecules (Ⅲ) ——The Electronic Structure of Sc₁₃

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