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Molecular Materials with Specific Interactions - Modeling and Design (Challenges and Advances in Computational Chemistry and Physics (4)) by Robert Moszynski (auth.), W. Andrzej Sokalski (eds.) is a nonfiction available to read on EtoBox.
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978-1-4020-5372-6_BookFrontmatter_OnlinePDF.pdf Contents Preface 978-1-4020-5372-6_1_OnlinePDF.pdf Theory of Intermolecular Forces:an Introductory Account Robert Moszynski Robert Moszynski Quantum Chemistry Laboratory Faculty of Chemistry, Warsaw University Pasteura 1, 02--093 Warsaw, Poland Modern theory of intermolecular forces is reviewed. The concept of the interaction potential is introduced within the Born-Oppenheimer separation of the electronic and nuclear motions. Various supermolecule approaches for the calculation of accurate interaction potentials are discussed. Perturbation theory of intermolecular forces is reviewed in great details. The problem of symmetry-adaptation is explained and a general symmetry-adapted perturbation theory is formulated. Convergence properties of various symmetry-adapted expansions are surveyed, and illustrated on several examples. Physical interpretation of the interaction potential in terms of the four fundamental interaction components: electrostatics, induction, dispersion, and exchange-repulsion is thoroughly exposed. Many-electron formulation of the symmetry-adapted perturbation theory in both the wave function and density functional ap
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- Author
- Robert Moszynski (auth.), W. Andrzej Sokalski (eds.)
- Publisher
- Springer Science+Business Media B.V
- Published
- 2007
- Language
- EN
- ISBN
- 9781402053719
- Category
- nonfiction
- Subjects
- Science, Technology, Chemistry
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