| 书目名称 | Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry | | 编辑 | A. Veillard | | 视频video | | | 丛书名称 | Nato Science Series C: | | 图书封面 |  | | 描述 | Over the last twenty years, developments of the ab initio metho dologies and of the computing capacities have progressively turned quantum chemistry into a predictive tool for molecular systems involving only light elements. The situation appears less advanced for systems containing transition metal elements where specific difficulties arise, like those 1inked to the quasi-degeneracy of the lowest atomic states. Correlation effects, which are important only for quantitative accuracy in the treatment of molecules made of light elements, need sometimes to be considered even for a qualitative des cription of transition metals systems (like the multiple metal-metal bond). The treatment of atoms of a high atomic number has necessited the development of model potential methods. These difficulties ex acerbate for systems containing several trans ition atoms a correct description of the dichromium molecule Crz still represents a challenge to quantum chemists. Yet many advances have been made recently in the theoretical treatment of these systems, despite the fact that our understanding still remains disparate with a variety of models and methodologies used more or less successfully (one | | 出版日期 | Book 1986 | | 关键词 | bonding; catalysis; metals; photochemistry; quantum chemistry; spectroscopy; structure | | 版次 | 1 | | doi | https://doi.org/10.1007/978-94-009-4656-9 | | isbn_softcover | 978-94-010-8569-4 | | isbn_ebook | 978-94-009-4656-9Series ISSN 1389-2185 | | issn_series | 1389-2185 | | copyright | D. Reidel Publishing Company, Dordrecht, Holland 1986 |
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发表于 2025-3-21 17:36:35
