05106nam 2200661Ia 450 991078489000332120230828212857.01-281-37893-39786611378936981-277-387-8(CKB)1000000000399737(EBL)1679351(OCoLC)879023522(SSID)ssj0000127569(PQKBManifestationID)11144062(PQKBTitleCode)TC0000127569(PQKBWorkID)10074192(PQKB)11066889(MiAaPQ)EBC1679351(WSP)00006078(Au-PeEL)EBL1679351(CaPaEBR)ebr10201381(CaONFJC)MIL137893(EXLCZ)99100000000039973719951031d2006 uy 0engur|n|---|||||txtccrComputational chemistry[electronic resource] reviews of current trendsVolume 10 /editor, Jerzy LeszczynskiSingapore ;River Edge, N.J. World Scientificc20061 online resource (345 p.)Computational chemistry ;v. 10Description based upon print version of record.981-256-742-9 Includes bibliographical references and index.CONTENTS ; Preface ; 1 One-Electron Equations for Embedded Electron Density: Challenge for Theory and Practical Payoffs in Multi-Level Modelling of Complex Polyatomic Systems ; 1 Introduction ; 2 The formalism ; 3 Approximating the unknown components of the =8 functional4 Extension - Localized excited states in condensed matter 5 Numerical implementation ; 6 Applications ; 7 Concluding remarks ; Appendix A Functional derivatives: Generalized Gradient Approximation ; Appendix B The exchange-correlation functional in Local Density ApproximationAppendix C Open-shell systems References ; 2 Density-Functional Based Investigation of Molecular Magnets ; 1 Exchange and Spin-Orbit Coupling in Molecules ; 2 Molecular Magnets ; 3 DFT: Theoretical and Computational Framework ; 4 Predicting Magnetic Properties of Molecules and Clusters5 Electronic Structure of the Fe8 Molecular Magnet 6 Mn12-Acetate and Its Derivatives ; 7 The Mn4 Monomer and Dimer ; 8 The Co4 Molecular Magnet ; 9 Exchange Coupling in Molecular Magnets ; 10 Summary ; References3 Vibrational Spectra by Electron Impact: Theoretical Models for Intensities 1 Introduction ; 2 Static-exchange approximation ; 3 Discrete Momentum Representation (DMR) of the Lippmann-Schwinger equation ; 4 Electron energy loss spectrum of propane ; 5 Assessment of the DMR method6 General remarks on ab initio calculations of vibrationally inelastic electron scatteringThere have been important developments in the last decade: computers are faster and more powerful, code features are enhanced and more efficient, and larger molecules can be studied - not only in vacuum but also in a solvent or in crystal. Researchers are using new techniques to study larger systems and obtain more accurate results. This is impetus for the development of more efficient methods based on the first-principle multi-level simulations appropriate for complex species. Among the cutting-edge methods and studies reviewed in this decennial volume of the series are the Density FunctionComputational Chemistry: Reviews of Current TrendsAtmospheric chemistryChemistryMathematicsAtmospheric chemistry.ChemistryMathematics.542.85Leszczynski Jerzy1949-1373306MiAaPQMiAaPQMiAaPQBOOK9910784890003321Computational chemistry3688793UNINA