頁籤選單縮合
| 題 名 | Comparison between ab Initio and Modified INDO-MO Calculations of N佂 |
|---|---|
| 作 者 | 陳成; 孫光中; 盧力華; | 書刊名 | Journal of the Chinese Chemical Society |
| 卷 期 | 40:2 1993.04[民82.04] |
| 頁 次 | 頁199-201 |
| 分類號 | 345.151 |
| 關鍵詞 | N佂molecule; STO-3G; AM1; MINDO/3; MNDO; INDO-MO; |
| 語 文 | 英文(English) |
| 英文摘要 | Both STO-3G ab initio and s-p separation-type-modified INDO semiempirical methods were applied to molecular-orbital calculation of the N �� molecule. From these two methods, the optimized bond distances between the nearest N atoms (d □ ) and the most calculated thermodynamic data are close to each other. The positive values of Δ H �滯X and Δ G �滯X for the atomization reaction in this work prove that N �� is stable. In contrast to conventional INDO and MINDO/3, but similar to former AM1 and MNDO calculations, both Δ H �� ° and Δ G ��° are positive in the formation reaction, which indicates that N �� belongs to the category of high-energy molecules. |
本系統中英文摘要資訊取自各篇刊載內容。