- 期刊
N_(28)球簇分子之幾何及對稱性Ab Initio和半經驗分子軌域理論研究
Ab Initio and Semi-empirical MO Study of the Geometry and Symmetry of N_(28) Cluster Molecule
摘要
在其封閉式內部完全中空時，實驗顯示C_(28)為最小的球烯之一，Ab Initio SCF計算印證了此點。Guo 等人[Science 257, 1661, (1992)]考慮C_(28)基態為^5A_2開殼式(Open-Shell)組態，具四個未成對價電子，相當於此四個價電子分別懸置在其T_d結構的四個頂點。本研究對同屬於T_d對稱群之純氮球簇的N_(28)分子， 針對其對稱性及幾何結構同時採用Ab Initio法中的6-31G 、3-21 G及STO-3G 和半經驗分子軌域法中的PM3 及AM1進行研究， 我們發現N_(28)穩定性較高， 基態為^1A_1封閉式殼層(Closed-Shell)組態，不易進行扭曲。
關鍵字
球簇分子並列摘要
Evidences and ab initio SCF studies showed that C_(28) as closed hollow cage is one of the smallest fullerenes that could exist. Guo et al. [Science 257, 1661, (1992)] considered C_(28) with ^5A_2 open shell electronic configuration, the molecule has four unpaired valence electrons located at each of the four carbons at the tetrahedral vertices of T_d structure. In this work, the geometric structure at N_(28) molecular cluster based on the C_(28) skeleton, is treated with both ab initio (6-3 1G, 3-21G and STO-3G) and semi-empirical methods (PM3 and AM1). We found that the N_(28) molecular cluster belongs to T_d point group also and its ground state is ^1A_1 closed-shell configuration.
延伸閱讀
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