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Quantum-mechanical prediction of the...

Cioslowski, Jerzy.

Quantum-mechanical prediction of thermochemical data

紀錄類型:	書目-電子資源 : 單行本
正題名/作者:	Quantum-mechanical prediction of thermochemical data/ edited by Jerzy Cioslowski.
其他作者:	Cioslowski, Jerzy.
出版者:	Dordrecht ;Kluwer Academic Publishers,�001.
面頁冊數:	1 online resource (xiv, 252 pages) :illustrations.
標題:	Thermochemistry. -
電子資源:	Click here for online access to this book (查閱全文) (EBSCO eBook)
ISBN:	0306476320 (electronic bk.)
ISBN:	9780306476327 (electronic bk.)

Quantum-mechanical prediction of thermochemical data
Quantum-mechanical prediction of thermochemical data[electronic resource] /edited by Jerzy Cioslowski. - Dordrecht ;Kluwer Academic Publishers,�001. - 1 online resource (xiv, 252 pages) :illustrations. - Understanding chemical reactivity ;v. 22. - Understanding chemical reactivity ;v. 22..

Includes bibliographical references and index.

Highly accurate ab initio computation of thermochemical data / Trygve Helgaker [and others] -- W1 and W2 theories, and their variants : thermochemistry in the kJ/mol accuracy range / Jan M.L. Martin and S. Parthiban -- Quantum-chemical methods for accurate theoretical thermochemistry / Krishnan Raghavachari and Larry A. Curtiss -- Complete basis set models for chemical reactivity : from the helium atom to enzyme kinetics / George A. Petersson -- Application and testing of diagonal, partial third-order electron propagator approximations / Antonio M. Ferreira [and others] -- Theoretical thermochemistry of radicals / David J. Henry and Leo Radom -- Theoretical prediction of bond dissociation energies for transition metal compounds and main group complexes with standard quantum-chemical methods / Nikolaus Fr鋌hlich and Gernot Frenking -- Theoretical thermochemistry : a brief survey / Walter Thiel.

Use copy

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 applicability, computational cost, and the expected accuracy. Ranging from high-level treatments of electron correlation used in conjunction with extrapolative schemes to semi-empirical methods, these approaches have well-known advantages and shortcomings that determine their usefullness in study of particular types of chemical species. The growing number of published computational schemes and their variants, testing sets, and performance statistics often makes it dificult for a scientist not well versed in the language of quantum theory to identify the method most adequate for his research needs. In this book, the experts who have developed and tested many of the currently used electronic structure procedures present an authoritative overview of the tools for the computation of thermochemical properties of atoms and molecules.

Electronic reproduction.
[S.l.] :
HathiTrust Digital Library,
2010.

Master and use copy. Digital master created according to Benchmark for Faithful Digital Reproductions of Monographs and Serials, Version 1. Digital Library Federation, December 2002.

http://purl.oclc.org/DLF/benchrepro0212

ISBN: 0306476320 (electronic bk.)Subjects--Topical Terms:

1000071879
Thermochemistry.
Index Terms--Genre/Form:

172687
Electronic books.

LC Class. No.: QD511 / .Q24 2001eb

Dewey Class. No.: 541.3/6

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