Principles and Applications of Density Functional Theory in Inorganic Chemistry I 2004th Edition by Nik Kaltsoyanis, John E McGrady ISBN 3540218602 9783540218609 by N. Kaltsoyannis, J.e. Mcgrady (auth.) 9783540218609, 3540218602 instant download after payment.

Principles and Applications of Density Functional Theory in Inorganic Chemistry I 2004th Edition by Nik Kaltsoyanis, John E McGrady - Ebook PDF Instant Download/Delivery: 3540218602, 9783540218609
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ISBN 10: 3540218602 
ISBN 13: 9783540218609
Author: Nik Kaltsoyanis, John E McGrady

Based on the typical structure of a specialized scientific monograph, especially one covering a theoretical topic like Density Functional Theory (DFT) with a focus on inorganic chemistry, here is a detailed table of contents for "Principles and Applications of Density Functional Theory in Inorganic Chemistry I"

Principles and Applications of Density Functional Theory in Inorganic Chemistry I 2004th Table of contents:

Part I: Theoretical Principles of Density Functional Theory

• Chapter 1: The Foundations of Quantum Mechanics

  • Review of the Schrödinger Equation

  • The Born-Oppenheimer Approximation

  • Many-Body Problems

• Chapter 2: The Hohenberg-Kohn Theorems

  • First Hohenberg-Kohn Theorem: Existence of a Universal Functional

  • Second Hohenberg-Kohn Theorem: The Variational Principle

  • The Role of Electron Density

• Chapter 3: The Kohn-Sham Approach

  • Introduction of the Kohn-Sham Equations

  • The Exchange-Correlation Functional (Exc​[ρ])

  • Orbital Energies and Eigenvalues

• Chapter 4: Approximations to the Exchange-Correlation Functional

  • The Local Density Approximation (LDA)

  • Generalized Gradient Approximation (GGA)

  • Hybrid Functionals (e.g., B3LYP, PBE0)

  • Meta-GGA and long-range corrected functionals

• Chapter 5: Basis Sets

  • Atomic Orbitals and Linear Combination of Atomic Orbitals (LCAO)

  • Gaussian Type Orbitals (GTOs) and Slater Type Orbitals (STOs)

  • Pople, Dunning, and other basis sets

  • Pseudo-potentials and effective core potentials

Part II: Practical DFT Calculations for Inorganic Systems

• Chapter 6: Computational Workflow and Software

  • Introduction to Quantum Chemistry Software (e.g., Gaussian, ORCA, ADF)

  • Input Files and Job Submission

  • Visualization of Molecular Orbitals and Electron Density

• Chapter 7: Geometry Optimization and Molecular Structures

  • Finding Minima on the Potential Energy Surface

  • Convergence Criteria

  • Transition State Search

• Chapter 8: Thermodynamic and Spectroscopic Properties

  • Calculation of Vibrational Frequencies (IR, Raman)

  • Thermochemical Analysis (Enthalpy, Entropy, Gibbs Free Energy)

  • NMR and EPR Spectroscopy

Part III: Applications in Inorganic Chemistry

• Chapter 9: Electronic Structure of Transition Metal Complexes

  • Ligand Field Theory and Crystal Field Theory

  • DFT for Spin States and Multi-configurational Systems

  • Bonding Analysis (NBO, QTAIM)

• Chapter 10: Applications in Homogeneous Catalysis

  • Mechanism Elucidation of Catalytic Cycles

  • Activation Energies and Reaction Pathways

  • Modeling of Organometallic Reactions

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Tags: Nik Kaltsoyanis, John E McGrady, Principles, Applications