頁籤選單縮合
題名 | C犼N[feb2]球簇分子之理論研究=Theoretical Study of C犼N[feb2]Cluster Molecule |
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作者 | 孫光中; 陳成; | 書刊名 | 化學 |
卷期 | 55:3 1997.09[民86.09] |
頁次 | 頁15-24 |
分類號 | 348.221 |
關鍵詞 | C犼N[feb2]球簇分子; C犼N[feb2]Cluster molecule; Ab initio; PM3; AM1; |
語文 | 中文(Chinese) |
中文摘要 | 本研究針對屬於T□對稱群C□N□球簇分子所進行之理論計算採用了Ab Initio 之6-31G、3-21G、STO-3G等基組以半經驗法中之PM3和AM1法。全幾何優選(Fully optimization)係拘限在T□對稱下完成,分子軌域及其振動頻率同時經由Ab initio及半 經驗法完成。束縛能(Binding energy)及各種熱力性質則經由半經驗法中之PM3和AM1法 獲得。本研究顯示C□N□球簇分子為一穩定分子,其本身十個六角環具相當顯著之非區域 (Delocalized)C□C鍵結類似於富樂球烯C□結構之相關環。 |
英文摘要 | Both ab initio 6-31G,3-21G and STO-3G basis sets and semiempirical PM3 and AM1 molecular orbital calculations are carried out on the C□N□ molecule of the T□ symmetry group. Results on the fully optimized structure which constrained T□ symmetry, molecular orbitals and vibrational frequency were obtained by ab initio and semiempirical methods. The binding energy and various thermodynamic properties were also calculated via the PM3 and AM1 semiempirical methods. All the evidence of this work proves that the C□N□ molecule is stable and that its ten six-membered rings with a remarkable delocalized bond are similar to the related rings in the C□ buckminsterfullerene structure. |
本系統之摘要資訊系依該期刊論文摘要之資訊為主。