ENGLISH

Quantum-Mechanical Prediction of Thermochemical Data

By Trygve Helgaker , Wim Klopper , Asger Halkier (auth.) , Jerzy Cioslowski (eds.)

Book information

Publisher
Springer Netherlands
Year
2001
ISBN
9780792370772, 9780306476327
Language
english
Format
PDF
Filesize
21 MB (22239600 bytes)
Series
Understanding Chemical Reactivity 22
Pages
\263
Time added
2020-08-30 06:11:09
Physical Chemistry

Description

Highly Accurate Ab Initio Computation of Thermochemical Data....Pages 1-30 W1 and W2 Theories, and Their Variants: Thermochemistry in the kJ/mol Accuracy Range....Pages 31-65 Quantum-Chemical Methods for Accurate Theoretical Thermochemistry....Pages 67-98 Complete Basis Set Models for Chemical Reactivity: from the Helium Atom to Enzyme Kinetics....Pages 99-130 Application and Testing of Diagonal, Partial Third-Order Electron Propagator Approximations....Pages 131-160 Theoretical Thermochemistry of Radicals....Pages 161-197 Theoretical Prediction of Bond Dissociation Energies for Transition Metal Compounds and Main Group Complexes with Standard Quantum-Chemical Methods....Pages 199-233 Semiempirical Thermochemistry: A Brief Survey....Pages 235-245

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