The Resource Quantum-mechanical prediction of thermochemical data, edited by Jerzy Cioslowski

Quantum-mechanical prediction of thermochemical data, edited by Jerzy Cioslowski

Label
Quantum-mechanical prediction of thermochemical data
Title
Quantum-mechanical prediction of thermochemical data
Statement of responsibility
edited by Jerzy Cioslowski
Contributor
Subject
Genre
Language
eng
Summary
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
Member of
Action
digitized
Cataloging source
N$T
Dewey number
541.3/6
Illustrations
illustrations
Index
index present
LC call number
QD511
LC item number
.Q24 2001eb
Literary form
non fiction
Nature of contents
  • dictionaries
  • bibliography
http://library.link/vocab/relatedWorkOrContributorName
Cioslowski, Jerzy
Series statement
Understanding chemical reactivity
Series volume
v. 22
http://library.link/vocab/subjectName
  • Thermochemistry
  • Quantum chemistry
  • SCIENCE
  • Quantum chemistry
  • Thermochemistry
  • Quantum chemistry
  • Thermochemistry
  • Quantenchemie
  • Thermochemie
Label
Quantum-mechanical prediction of thermochemical data, edited by Jerzy Cioslowski
Link
https://ezproxy.lib.ou.edu/login?url=http://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&AN=78539
Instantiates
Publication
Bibliography note
Includes bibliographical references and index
Carrier category
online resource
Carrier category code
cr
Carrier MARC source
rdacarrier
Color
multicolored
Content category
text
Content type code
txt
Content type MARC source
rdacontent
Contents
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 Fröhlich and Gernot Frenking -- Theoretical thermochemistry : a brief survey / Walter Thiel
Dimensions
unknown
Extent
1 online resource (xiv, 252 pages)
Form of item
online
Isbn
9780306476327
Media category
computer
Media MARC source
rdamedia
Media type code
c
Note
eBooks on EBSCOhost
Other physical details
illustrations.
Reproduction note
Electronic reproduction.
Specific material designation
remote
System control number
  • (OCoLC)51896366
  • (OCoLC)ocm51896366
System details
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.
Label
Quantum-mechanical prediction of thermochemical data, edited by Jerzy Cioslowski
Link
https://ezproxy.lib.ou.edu/login?url=http://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&AN=78539
Publication
Bibliography note
Includes bibliographical references and index
Carrier category
online resource
Carrier category code
cr
Carrier MARC source
rdacarrier
Color
multicolored
Content category
text
Content type code
txt
Content type MARC source
rdacontent
Contents
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 Fröhlich and Gernot Frenking -- Theoretical thermochemistry : a brief survey / Walter Thiel
Dimensions
unknown
Extent
1 online resource (xiv, 252 pages)
Form of item
online
Isbn
9780306476327
Media category
computer
Media MARC source
rdamedia
Media type code
c
Note
eBooks on EBSCOhost
Other physical details
illustrations.
Reproduction note
Electronic reproduction.
Specific material designation
remote
System control number
  • (OCoLC)51896366
  • (OCoLC)ocm51896366
System details
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.

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