Localization character of LFMO and NBO and interaction energy analysis
文献类型：期刊论文
| 作者 | Liu, XW; Bao, P; Yu, ZH |
| 刊名 | CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
 |
| 出版日期 | 2006-01-10 |
| 卷号 | 27期号:1页码:96-99 |
| 关键词 | Natural Bond Orbital(Nbo) Localized Fragment Molecular Orbital(Lfmo) Singly Diagonalization Morokuma's Scf Vertical Resonance Energy |
| ISSN号 | 0251-0790 |
| 英文摘要 | To analyze the vertical resonance energy (VRE) of C12H6, the localized fragment molecular orbital (LFMO) and the natural bond orbital (NBO) basic sets are constructed. Then, the NBO and Morokuma's SCF energetic analysis are performed over each of them. The VRE, obtained from the NBO electronic analysis, is always unstable. But the VRE, obtained from Morokuma's SCF energy partition, depends on the basis set. In addition, the singly diagonalized process for the Fock matrix in the NBO energetic analysis ignores the electronic coupling between sigma and pi systems. In a word, the NBO basic set and it's energetic analysis seems to be unreasonable as far as the calculation of VRE is concerned. |
| 语种 | 英语 |
| WOS记录号 | WOS:000234815500026 |
| 出版者 | HIGHER EDUCATION PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/59627]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Yu, ZH |
| 作者单位 | Chinese Acad Sci, State Key Lab Stable & Unstable Species, Inst Chem, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, XW,Bao, P,Yu, ZH. Localization character of LFMO and NBO and interaction energy analysis[J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2006,27(1):96-99. |
| APA | Liu, XW,Bao, P,&Yu, ZH.(2006).Localization character of LFMO and NBO and interaction energy analysis.CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,27(1),96-99. |
| MLA | Liu, XW,et al."Localization character of LFMO and NBO and interaction energy analysis".CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 27.1(2006):96-99. |
入库方式： OAI收割
来源：化学研究所
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