New advances in relativistic quantum chemistry
文献类型：期刊论文
| 作者 | Wenjian, Liu |
| 刊名 | PROGRESS IN CHEMISTRY
 |
| 出版日期 | 2007-06-01 |
| 卷号 | 19期号:6页码:833-851 |
| 关键词 | Heavy Elements Relativistic Effects Minimax Variational Principle Kinetic Balance Condition Relativistic Density Functional Theory Matrix Quasi-relativistic Theory(Xqr) Bdf Program |
| ISSN号 | 1005-281X |
| 英文摘要 | After detailed discussions on the fundamental concepts and principles of relativistic quantum chemistry the new advances in this field are critically reviewed. It is shown that four- and two-component relativistic electronic structure theories can be made fully equivalent in all the aspects of simplicity, accuracy and efficiency. In particular, this has been achieved in terms solely of physical arguments rather than of mathematical tricks. One of the essential ideas is "from atoms to molecule" which fully employs the spatial locality of relativistic effects as well as the knowledge about the atoms forming the molecule. Another essential ingredient is to formulate quas-relativistic theory on matrix form rather than on operator form. The resultant exact matrix quasi-relativistic theory (XQR) is far simpler than all existent approaches, whether finite- or infinite-order. In addition, the XQR theory provides a seandess bridge between the Dirac and Schrodinger equations. This is a great breakthrough in concept. It is now justified to claim that relativity in chemistry (and ordinary physics) has been solved! Future perspectives of relativistic quantum chemistry are provided as well. |
| 语种 | 英语 |
| WOS记录号 | WOS:000248555500001 |
| 出版者 | CHINESE ACAD SCIENCES |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/62865]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Wenjian, Liu |
| 作者单位 | Peking Univ, Coll Chem & Mol Engn, Beijing Natl Lab Mol Sci, Beijing 100871, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wenjian, Liu. New advances in relativistic quantum chemistry[J]. PROGRESS IN CHEMISTRY,2007,19(6):833-851. |
| APA | Wenjian, Liu.(2007).New advances in relativistic quantum chemistry.PROGRESS IN CHEMISTRY,19(6),833-851. |
| MLA | Wenjian, Liu."New advances in relativistic quantum chemistry".PROGRESS IN CHEMISTRY 19.6(2007):833-851. |
入库方式： OAI收割
来源：化学研究所
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