| NHn(n=1～3)体系电子对内对间相关能的变化规律 |
| |
| 引用本文： | 禚淑苹,韦吉崇,居冠之.NHn(n=1～3)体系电子对内对间相关能的变化规律[J].高等学校化学学报,2002,23(4):718-720. |
| |
| 作者姓名： | 禚淑苹 韦吉崇 居冠之 |
| |
| 作者单位： | 1. 南京大学化学系, 配位化学国家重点实验室, 亚微观固态化学研究所, 南京 210093;
2. 山东大学晶体材料国家重点实验室, 济南 250100 |
| |
| 基金项目： | 国家自然科学基金(批准号:29873023)资助． |
| |
| 摘 要： | 众所周知,电子相关能问题是量子化学的瓶颈问题‘’‘．为了更深人地了解和认识电子相关能的轨道本质,建立P。St－HF理论校正模型,JS等”－”应用电子对内对间电子相关模式,指出国际著名量子
|
| 关 键 词： | 电子对内对间电子相关 N-H键电子对 高激发项贡献 电子对间相关能百分数 |
| 文章编号： | 0251-0790(2002)04-0718-03 |
| 收稿时间： | 2001-01-18 |
Changing Rules of the Intrapair and Interpair Electron Correlation Energy on NHn(n=1-3) |
| |
| ZHUO Shu-Ping,WEI Ji-Chong,JU Guan-Zhi.Changing Rules of the Intrapair and Interpair Electron Correlation Energy on NHn(n=1-3)[J].Chemical Research In Chinese Universities,2002,23(4):718-720. |
| |
| Authors: | ZHUO Shu-Ping WEI Ji-Chong JU Guan-Zhi |
| |
| Institution: | 1. State Key Laboratory of Coordination Chemistry, Institute of Mesoscopic Solid State Chemistry, Department of Chemistry, Nanjing University, Nanjing 210093, China;
2. State Key Laboratory of Crystal Material, Shandong University, Jinan 250100, China |
| |
| Abstract: | The intrapair and interpair electron correlation energies of NH, NH2, NH3 molecules are calcu-1ated at MP2/6-311 ++G(d) level by using MP2-OPT1 method of MELD PROGRAM. The results indi-cate that the intrapair electron correlation energy of 1s2 electrons of N atom is transferable in these NH-con-taining molecules. From N to NH3 systems, the total correlation energy changes by a value in a range withthe increase of each N-H bond. This shows that the electron pair energy of N-H bonding pair has some-what transferability in these systems. The comparison of NH-containing systems with their isoelectronicatoms shows that the contribution of higher-excitation terms to the total correlation energy are larger thanthose of the corresponding isoelectronic atom systems. |
| |
| Keywords: | Intrapair and interpair electron correlation N-H bonding e1ectron pair High-excitation con-tribution Percent age of interpair correlation energy |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
| 点击此处可从《高等学校化学学报》浏览原始摘要信息 |
| 点击此处可从《高等学校化学学报》下载免费的PDF全文 |
