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Computational Thermochemistry
Karl K. Irikura
其他書名
Prediction and Estimation of Molecular Thermodynamics
出版American Chemical Society, 1998
主題Science / Life Sciences / BotanyScience / Chemistry / Physical & Theoretical
ISBN08412353339780841235335
URLhttp://books.google.com.hk/books?id=rgfwAAAAMAAJ&hl=&source=gbs_api
註釋Comprises 20 contributions which grew from the August 1996 symposium. Representative paper topics include estimating phase- change enthalpies and entropies, electrostatic-covalent model parameters for molecular modeling, complete basis-set thermochemistry and kinetics, modeling free energies of solvation and transfer, use of density functional methods to compute heats of reaction, and a density functional study of periodic trends in bond energies. Together the contributions describe all the major methods used for estimating or predicting molecular thermochemistry. Appends information on software and databases for thermochemistry, essential statistical thermodynamics, and worked examples. Annotation copyrighted by Book News, Inc., Portland, OR