二十面体对称性(I_h)分子的从头计算研究(Ⅲ)——过渡金属原子簇Sc_(13)的电子结构  

Ab initio Studies on Icosahederal Molecules (Ⅲ) ——The Electronic Structure of Sc_(13)

作　　者：张明瑜[1] 于微舟[1] 李晓天 江元生[2] 

机构地区：[1]吉林大学理论化学研究所 [2]南京大学化学系

出　　处：《高等学校化学学报》1993年第7期975-977,共3页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金

摘　　要：在I_k对称性约化的基础上,进行了Sc_(13)的从头计算研究,其基组态为a_g^2t_(1M)~6h_g^(10)a_g^2g_M^8t_(2M)~6t_(1M)~5,谱项为~2T_(1M),与ESR谱的解释一致.计算表明Sc原子的满壳层(4s)~2电子在成键时向未满的3d壳层转移,从而4s与3d电子均对成键起重要作用.结合能的计算值表明Sc_(13)可以稳定存在.计算还表明,收缩高斯基收缩程度的合理选择对Sc_(13)波函数的行为描述十分重要.In this paper, ab initio calculations on Sc13 are performed based on the symmetry reduction of icosahedral group. The ground state configuration is ag2t1u6ag2gu8t2u6t1k5,2T1u, which is in agreement with the ESR explanations. 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.

关 键 词：收缩高斯基 原子簇 化学键 

分 类 号：O641.4[理学—物理化学]