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Books > Science & Mathematics > Chemistry > Physical chemistry > Quantum & theoretical chemistry
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Quantum-Mechanical Prediction of Thermochemical Data (Paperback, 2001 ed.)
Loot Price: R2,398
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Quantum-Mechanical Prediction of Thermochemical Data (Paperback, 2001 ed.)
Series: Understanding Chemical Reactivity, 22
Expected to ship within 18 - 22 working days
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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 variants, testing sets,
and performance statistics often makes it difficult for a scientist
not well versed in the language of quantum theory to identify the
method most adequate for his research needs.
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