Analysis of molecular distortion over the NBO and LFMO basis sets with the automatic d(SH) program
文献类型：期刊论文
| 作者 | Liu, XW; Bao, P; Xuan, ZQ; Yu, ZH |
| 刊名 | ACTA CHIMICA SINICA
 |
| 出版日期 | 2005-12-28 |
| 卷号 | 63期号:24页码:2229-2237 |
| 关键词 | d(Sh) Distortion Random Function Natural Bond Orbital Localized Fragment Molecular Orbital (Lfmo) Vertical Resonance Energy |
| ISSN号 | 0567-7351 |
| 英文摘要 | An automatic program to form the d(SH) geometry of a molecule was developed. The program was based on the random function, and various d(SH) geometries of each of the two molecules C6B3H3 and C6O3 were obtained from the program. Then the NBO energetic analysis and Morokuma SCF energy partition were performed, over the NBO and LFMO basis sets respectively, for each of these geometries, and these two energy partitions could provide any specific d(SH) geometry with the different values of the vertical resonance energy (VRE). At the same time, the driving force and resistant force for distorted molecules, obtained from the two different energy partitions over the NBO and LFMO basis sets, were compared. As a result, it is clear that the energy analysis results not only depend on the basis set but also on the analysis method. Furthermore, the results obtained from the NBO basis set and the NBO energetic analysis seem to be unsound. |
| 语种 | 英语 |
| WOS记录号 | WOS:000234157000010 |
| 出版者 | SCIENCE PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/57519]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Liu, XW |
| 作者单位 | Chinese Acad Sci, Inst Chem, State Key Lab Stable & Unstable Species, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, XW,Bao, P,Xuan, ZQ,et al. Analysis of molecular distortion over the NBO and LFMO basis sets with the automatic d(SH) program[J]. ACTA CHIMICA SINICA,2005,63(24):2229-2237. |
| APA | Liu, XW,Bao, P,Xuan, ZQ,&Yu, ZH.(2005).Analysis of molecular distortion over the NBO and LFMO basis sets with the automatic d(SH) program.ACTA CHIMICA SINICA,63(24),2229-2237. |
| MLA | Liu, XW,et al."Analysis of molecular distortion over the NBO and LFMO basis sets with the automatic d(SH) program".ACTA CHIMICA SINICA 63.24(2005):2229-2237. |
入库方式： OAI收割
来源：化学研究所
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