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Titlebook: Quantum-Mechanical Prediction of Thermochemical Data; Jerzy Cioslowski Book 2001 Springer Science+Business Media B.V. 2001 enthalpy.kineti

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發(fā)表于 2025-3-21 19:00:36 | 只看該作者 |倒序瀏覽 |閱讀模式
書目名稱Quantum-Mechanical Prediction of Thermochemical Data
編輯Jerzy Cioslowski
視頻videohttp://file.papertrans.cn/782/781566/781566.mp4
叢書名稱Understanding Chemical Reactivity
圖書封面Titlebook: Quantum-Mechanical Prediction of Thermochemical Data;  Jerzy Cioslowski Book 2001 Springer Science+Business Media B.V. 2001 enthalpy.kineti
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
關(guān)鍵詞enthalpy; kinetics; metals; quantum theory; structure; thermochemistry
版次1
doihttps://doi.org/10.1007/0-306-47632-0
isbn_softcover978-1-4020-0424-7
isbn_ebook978-0-306-47632-7
copyrightSpringer Science+Business Media B.V. 2001
The information of publication is updating

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發(fā)表于 2025-3-21 20:20:28 | 只看該作者
Book 2001 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
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發(fā)表于 2025-3-22 03:10:08 | 只看該作者
f 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 varia978-1-4020-0424-7978-0-306-47632-7
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Antonio M. Ferreira,Gustavo Seabra,O. Dolgounitcheva,V. G. Zakrzewski,J. V. Ortiz
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Highly Accurate Ab Initio Computation of Thermochemical Data,
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Quantum-Mechanical Prediction of Thermochemical Data
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