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題名 | N伵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 |
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作者 | 孫光中; 陳成; | 書刊名 | 中正嶺學報 |
卷期 | 24:1 1995.07[民84.07] |
頁次 | 頁113-118 |
分類號 | 348.221 |
關鍵詞 | 球簇分子; C伵; N伵; Cluster molecule; Ab initio; PM3; AM1; |
語文 | 中文(Chinese) |
中文摘要 | 最近實驗顯示C�鬲偺鄏言的在其中空封閉式內部置入他種元素之最小富樂球烯, 而在球烯其封閉式內部完全中空時, 亦顯示 C �鬲馬銣峖迆y烯之下限,Ab Initio SCF 計 算印證了此點。 C �偶�喜 Td 對稱點群,其基態為�� A �窄}殼式( Open-Shell )具四個 未成對價電子( Unpaired Valence Electron )。本文之目的,即由 C �偌X何架構為啟點 ,卻有興趣於對穩定性較高同屬於 Td 對稱群且基態為�� A �筍妘泵●葝h( Closed-Shell )之 N �偺織幘y簇分子, 針對其對稱性及幾何結構, 採用 ab initio 法中的 6-31G、 3-21G 及 STO-3G 和半經驗分子軌域法中的 PM3 及 AM1 進行理論計算研究。 �� |
英文摘要 | Recently, evidences showed that C�軒s closed hollow cage that can trap some other elements and formed the smallest endohedral fullerene. According to ab initio SCF calculation and geometrical analysis the geometric symmetry of C �� favor the Td point group. Because the electronic ground state of C �� is �� A ��, the molecule have four unpaired valence electrons that belong to an open-shell. In this work, the geometric structure based on the C �� skeleton, but interested to the more stable which ground state is �� A �� closed-shell--N �� molecular cluster. We proposed the N �� molecular cluster that consists of 28 pure nitrogen atoms and belongs to Td point group also. For the symmetry and geometrical considerations both ab initio (6-31G, 3-21G and STO-3G) and semiempirical methods (PM3 and AM1) were applied to the molecule calculations of N ��. |
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