Quantum-Mechanical Prediction of Thermochemical Data

• Συγγραφή απο Οργανισμό/Αρχή: SpringerLink (Online service)
• Άλλοι συγγραφείς: Cioslowski, Jerzy (Επιμελητής έκδοσης)
• Μορφή: Ηλεκτρονική πηγή Ηλ. βιβλίο
• Γλώσσα: English
• Έκδοση: Dordrecht : Springer Netherlands, 2001.
• Σειρά: Understanding Chemical Reactivity ; 22
• Θέματα: Chemistry.; Physical chemistry.; Physical Chemistry.

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...

Πίνακας περιεχομένων:

• Highly Accurate Ab Initio Computation of Thermochemical Data
• W1 and W2 Theories, and Their Variants: Thermochemistry in the kJ/mol Accuracy Range
• Quantum-Chemical Methods for Accurate Theoretical Thermochemistry
• Complete Basis Set Models for Chemical Reactivity: from the Helium Atom to Enzyme Kinetics
• Application and Testing of Diagonal, Partial Third-Order Electron Propagator Approximations
• Theoretical Thermochemistry of Radicals
• Theoretical Prediction of Bond Dissociation Energies for Transition Metal Compounds and Main Group Complexes with Standard Quantum-Chemical Methods
• Semiempirical Thermochemistry: A Brief Survey.