| 书目名称 | Quantum-Mechanical Prediction of Thermochemical Data | | 编辑 | Jerzy Cioslowski | | 视频video | | | 丛书名称 | Understanding Chemical Reactivity | | 图书封面 |  | | 描述 | For the first time in the history of chemical sciences, theoretical predictions have achieved the level of reliability that allows them to - val experimental measurements in accuracy on a routine basis. Only a decade ago, such a statement would be valid only with severe qualifi- tions as high-level quantum-chemical calculations were feasible only for molecules composed of a few atoms. Improvements in both hardware performance and the level of sophistication of electronic structure me- ods have contributed equally to this impressive progress that has taken place only recently. The contemporary chemist interested in predicting thermochemical properties such as the standard enthalpy of formation has at his disposal a wide selection of theoretical approaches, differing in the range of app- cability, computational cost, and the expected accuracy. Ranging from high-level treatments of electron correlation used in conjunction with extrapolative schemes to semiempirical methods, these approaches have well-known advantages and shortcomings that determine their usefulness in studies of particular types of chemical species. The growing number of published computational schemes and their varia | | 出版日期 | Book 2001 | | 关键词 | enthalpy; kinetics; metals; quantum theory; structure; thermochemistry | | 版次 | 1 | | doi | https://doi.org/10.1007/0-306-47632-0 | | isbn_softcover | 978-1-4020-0424-7 | | isbn_ebook | 978-0-306-47632-7 | | copyright | Springer Science+Business Media B.V. 2001 |
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发表于 2025-3-21 19:00:36
