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Computational organic chemistry / Steven M. Bachrach

By: Resource type: Ressourcentyp: Buch (Online)Book (Online)Language: English Publisher: Somerset : John Wiley & Sons, Incorporated, [2014]Edition: Second editionDescription: Online-Ressource (xxi, 607 pages)ISBN:
  • 1306532779
  • 9781118671139
  • 9781306532778
  • 9781118671221
Subject(s): Additional physical formats: 1306532752 | 9781118291924 | Erscheint auch als: 1-306-53275-2 Druck-Ausgabe | Erscheint auch als: Computational oganic cemistry. Druck-Ausgabe 2. ed. Hoboken, NJ : Wiley, 2014. XIX, 607 S., [4] Bl.DDC classification:
  • 547.001/51
  • 547.001
RVK: RVK: VK 5700LOC classification:
  • QD255.5.M35
Online resources: Summary: Cover -- Title Page -- Contents -- Preface -- Acknowledgments -- Chapter 1 Quantum Mechanics for Organic Chemistry -- 1.1 Approximations to the Schrodinger Equation---The Hartree--Fock Method -- 1.1.1 Nonrelativistic Mechanics -- 1.1.2 The Born--Oppenheimer Approximation -- 1.1.3 The One-Electron Wavefunction and the Hartree--Fock Method -- 1.1.4 Linear Combination of Atomic Orbitals (LCAO) Approximation -- 1.1.5 Hartree--Fock--Roothaan Procedure -- 1.1.6 Restricted Versus Unrestricted Wavefunctions -- 1.1.7 The Variational Principle -- 1.1.8 Basis Sets -- 1.1.8.1 Basis Set Superposition Error -- 1.2 Electron Correlation---Post-Hartree--Fock Methods -- 1.2.1 Configuration Interaction (CI) -- 1.2.2 Size Consistency -- 1.2.3 Perturbation Theory -- 1.2.4 Coupled-Cluster Theory -- 1.2.5 Multiconfiguration SCF (MCSCF) Theory and Complete Active Space SCF (CASSCF) Theory -- 1.2.6 Composite Energy Methods -- 1.3 Density Functional Theory (DFT) -- 1.3.1 The Exchange-Correlation Functionals: Climbing Jacob's Ladder -- 1.3.1.1 Double Hybrid Functionals -- 1.3.2 Dispersion-Corrected DFT -- 1.3.3 Functional Selection -- 1.4 Computational Approaches to Solvation -- 1.4.1 Microsolvation -- 1.4.2 Implicit Solvent Models -- 1.4.3 Hybrid Solvation Models -- 1.5 Hybrid QM/MM Methods -- 1.5.1 Molecular Mechanics -- 1.5.2 QM/MM Theory -- 1.5.3 ONIOM -- 1.6 Potential Energy Surfaces -- 1.6.1 Geometry Optimization -- 1.7 Population Analysis -- 1.7.1 Orbital-Based Population Methods -- 1.7.2 Topological Electron Density Analysis -- 1.8 Interview: Stefan Grimme -- References -- Chapter 2 Computed Spectral Properties and Structure Identification -- 2.1 Computed Bond Lengths and Angles -- 2.2 IR Spectroscopy -- 2.3 Nuclear Magnetic Resonance -- 2.3.1 General Considerations -- 2.3.2 Scaling Chemical Shift Values -- 2.3.3 Customized Density Functionals and Basis Sets.PPN: PPN: 807232955Package identifier: Produktsigel: ZDB-26-MYL | ZDB-30-PAD | ZDB-30-PQE
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