دانلود کتاب ضروریات شیمی محاسباتی: نظریه ها و مدل ها تالیف Cramer ویرایش 2

دانلود کتاب ضروریات شیمی محاسباتی: نظریه ها و مدل ها تالیف Cramer ویرایش 2 کتاب ملزومات و ضروریات شیمی محاسباتی : نظریه ها ، تئوری و مدل ها ویرایش 2 دوم Essentials of Computational Chemistry: Theories and Models, 2nd Edition نوشته و تالیف کریستوفر جی کرامر Christopher J. Cramer یکی از کتاب های تخصصی و مرجع در زمینه شیمی محاسباتی است که به طور کامل و جامع تمامی مفاهیم و نظریه ها و مدل های موجود در شیمی محاسباتی پرداخته و آن ها را همراه با مثال ها و تمرین ها متعدد آموزش داده است.

این کتاب برای دانشجویان شیمی محاسباتی و کسانی که می خواهند از پایه شیمی محاسباتی را به خوبی فرا گیرند بسیار مفید بوده و توصیه می شود.

مشخصات کتاب

• عنوان انگلیسی: Essentials of Computational Chemistry: Theories and Models
• عنوان فارسی : ملزومات شیمی محاسباتی : نظریه ها و مدل ها
• فرمت فایل: PDF با کیفیت بالا
• حجم فایل فشرده:  3.22 مگابایت
• ویرایش: 2
• سال انتشار: 2004
• شابک: 9780470091821, 0470091827
• زبان نوشتاری: انگلیسی
• نویسنده(ها): Christopher J. Cramer
• تعداد صفحات کتاب: 607 صفحه
• تعداد فصل ها: 15 فصل

فهرست مطالب و عناوین فصل های کتاب

• 1. What are Theory, Computation, and Modeling?
• 1.1 Definition of Terms.
• 1.2 Quantum Mechanics.
• 1.3 Computable Quantities.
• 1.3.1 Structure.
• 1.3.2 Potential Energy Surfaces.
• 1.3.3 Chemical Properties.
• 1.4 Cost and Efficiency.
• 1.4.1 Intrinsic Value.
• 1.4.2 Hardware and Software.
• 1.4.3 Algorithms.
• 1.5 Note on Units.
• Bibliography and Suggested Additional Reading.
• References.
• 2.   Molecular Mechanics.
• 2.1 History and Fundamental Assumptions.
• 2.2 Potential Energy Functional Forms.
• 2.2.1 Bond Stretching.
• 2.2.2 Valence Angle Bending.
• 2.2.3 Torsions.
• 2.2.4 van der Waals Interactions.
• 2.2.5 Electrostatic Interactions.
• 2.2.6 Cross Terms and Additional Non-bonded Terms.
• 2.2.7 Parameterization Strategies.
• 2.3 Force-field Energies and Thermodynamics.
• 2.4 Geometry Optimization.
• 2.4.1 Optimization Algorithms.
• 2.4.2 Optimization Aspects Specific to Force Fields.
• 2.5 Menagerie of Modern Force Fields.
• 2.5.1 Available Force Fields.
• 2.5.2 Validation.
• 2.6 Force Fields and Docking.
• 2.7 Case Study: (2R*,4S*)-1-Hydroxy-2,4-dimethylhex-5-ene.
• Bibliography and Suggested Additional Reading.
• References.
• 3. Simulations of Molecular Ensembles.
• 3.1 Relationship Between MM Optima and Real Systems.
• 3.2 Phase Space and Trajectories.
• 3.2.1 Properties as Ensemble Averages.
• 3.2.2 Properties as Time Averages of Trajectories.
• 3.3 Molecular Dynamics.
• 3.3.1 Harmonic Oscillator Trajectories.
• 3.3.2 Non-analytical Systems.
• 3.3.3 Practical Issues in Propagation.
• 3.3.4 Stochastic Dynamics.
• 3.4 Monte Carlo.
• 3.4.1 Manipulation of Phase-space Integrals.
• 3.4.2 Metropolis Sampling.
• 3.5 Ensemble and Dynamical Property Examples.
• 3.6 Key Details in Formalism.
• 3.6.1 Cutoffs and Boundary Conditions.
• 3.6.2 Polarization.
• 3.6.3 Control of System Variables.
• 3.6.4 Simulation Convergence.
• 3.6.5 The Multiple Minima Problem.
• 3.7 Force Field Performance in Simulations.
• 3.8 Case Study: Silica Sodalite.
• Bibliography and Suggested Additional Reading.
• References.
• 4. Foundations of Molecular Orbital Theory.
• 4.1 Quantum Mechanics and the Wave Function.
• 4.2 The Hamiltonian Operator.
• 4.2.1 General Features.
• 4.2.2 The Variational Principle.
• 4.2.3 The Born-Oppenheimer Approximation.
• 4.3 Construction of Trial Wave Functions.
• 4.3.1 The LCAO Basis Set Approach.
• 4.3.2 The Secular Equation.
• 4.4 H¨uckel Theory.
• 4.4.1 Fundamental Principles.
• 4.4.2 Application to the Allyl System.
• 4.5 Many-electron Wave Functions.
• 4.5.1 Hartree-product Wave Functions.
• 4.5.2 The Hartree Hamiltonian.
• 4.5.3 Electron Spin and Antisymmetry.
• 4.5.4 Slater Determinants.
• 4.5.5 The Hartree-Fock Self-consistent Field Method.
• Bibliography and Suggested Additional Reading.
• References.
• 5. Semiempirical Implementations of Molecular Orbital Theory..
• 5.1 Semiempirical Philosophy.
• 5.1.1 Chemically Virtuous Approximations.
• 5.1.2 Analytic Derivatives.
• 5.2 Extended Hückel Theory.
• 5.3 CNDO Formalism.
• 5.4 INDO Formalism.
• 5.4.1 INDO and INDO/S.
• 5.4.2 MINDO/3 and SINDO1.
• 5.5 Basic NDDO Formalism.
• 5.5.1 MNDO.
• 5.5.2 AM1.
• 5.5.3 PM3.
• 5.6 General Performance Overview of Basic NDDO Models.
• 5.6.1 Energetics.
• 5.6.2 Geometries.
• 5.6.3 Charge Distributions.
• 5.7 Ongoing Developments in Semiempirical MO Theory.
• 5.7.1 Use of Semiempirical Properties in SAR.
• 5.7.2 d Orbitals in NDDO Models.
• 5.7.3 SRP Models.
• 5.7.4 Linear Scaling.
• 5.7.5 Other Changes Functional Form.
• 5.8 Case Study: Asymmetric Alkylation of Benzaldehyde.
• Bibliography and Suggested Additional Reading.
• References.
• 6. Ab Initio Implementations of Hartree-Fock Molecular Orbital.
• Theory.
• 6.1 Ab Initio Philosophy.
• 6.2 Basis Sets.
• 6.2.1 Functional Forms.
• 6.2.2 Contracted Gaussian Functions.
• 6.2.3 Single-ζ, Multiple-ζ, and Split-Valence.
• 6.2.4 Polarization Functions.
• 6.2.5 Diffuse Functions.
• 6.2.6 The HF Limit.
• 6.2.7 Effective Core Potentials.
• 6.2.8 Sources.
• 6.3 Key Technical and Practical Points of Hartree-Fock Theory.
• 6.3.1 SCF Convergence.
• 6.3.2 Symmetry.
• 6.3.3 Open-shell Systems.
• 6.3.4 Efficiency of Implementation and Use.
• 6.4 General Performance Overview of Ab Initio HF Theory.
• 6.4.1 Energetics.
• 6.4.2 Geometries.
• 6.4.3 Charge Distributions.
• 6.5 Case Study: Polymerization of 4-Substituted Aromatic Enynes.
• Bibliography and Suggested Additional Reading.
• References.
• 7. Including Electron Correlation in Molecular Orbital Theory.
• 7.1 Dynamical vs. Non-dynamical Electron Correlation.
• 7.2 Multiconfiguration Self-Consistent Field Theory.
• 7.2.1 Conceptual Basis.
• 7.2.2 Active Space Specification.
• 7.2.3 Full Configuration Interaction.
• 7.3 Configuration Interaction.
• 7.3.1 Single-determinant Reference.
• 7.3.2 Multireference.
• 7.4 Perturbation Theory.
• 7.4.1 General Principles.
• 7.4.2 Single-reference.
• 7.4.3 Multireference.
• 7.4.4 First-order Perturbation Theory for Some Relativistic Effects.
• 7.5 Coupled-cluster Theory.
• 7.6 Practical Issues in Application.
• 7.6.1 Basis Set Convergence.
• 7.6.2 Sensitivity to Reference Wave Function.
• 7.6.3 Price/Performance Summary.
• 7.7 Parameterized Methods.
• 7.7.1 Scaling Correlation Energies.
• 7.7.2 Extrapolation.
• 7.7.3 Multilevel Methods.
• 7.8 Case Study: Ethylenedione Radical Anion.
• Bibliography and Suggested Additional Reading.
• References.
• 8. Density Functional Theory.
• 8.1 Theoretical Motivation.
• 8.1.1 Philosophy.
• 8.1.2 Early Approximations.
• 8.2 Rigorous Foundation.
• 8.2.1 The Hohenberg-Kohn Existence Theorem.
• 8.2.2 The Hohenberg-Kohn Variational Theorem.
• 8.3 Kohn-Sham Self-consistent Field Methodology.
• 8.4 Exchange-correlation Functionals.
• 8.4.1 Local Density Approximation.
• 8.4.2 Density Gradient and Kinetic Energy Density Corrections.
• 8.4.3 Adiabatic Connection Methods.
• 8.4.4 Semiempirical DFT.
• 8.5 Advantages and Disadvantages of DFT Compared to MO Theory.
• 8.5.1 Densities vs. Wave Functions.
• 8.5.2 Computational Efficiency.
• 8.5.3 Limitations of the KS Formalism.
• 8.5.4 Systematic Improvability.
• 8.5.5 Worst-case Scenarios.
• 8.6 General Performance Overview of DFT.
• 8.6.1 Energetics.
• 8.6.2 Geometries.
• 8.6.3 Charge Distributions.
• 8.7 Case Study: Transition-Metal Catalyzed Carbonylation of Methanol.
• Bibliography and Suggested Additional Reading.
• References.
• 9. Charge Distribution and Spectroscopic Properties.
• 9.1 Properties Related to Charge Distribution.
• 9.1.1 Electric Multipole Moments.
• 9.1.2 Molecular Electrostatic Potential.
• 9.1.3 Partial Atomic Charges.
• 9.1.4 Total Spin.
• 9.1.5 Polarizability and Hyperpolarizability.
• 9.1.6 ESR Hyperfine Coupling Constants.
• 9.2 Ionization Potentials and Electron Affinities.
• 9.3 Spectroscopy of Nuclear Motion.
• 9.3.1 Rotational.
• 9.3.2 Vibrational.
• 9.4 NMR Spectral Properties.
• 9.4.1 Technical Issues.
• 9.4.2 Chemical Shifts and Spin-spin Coupling Constants.
• 9.5 Case Study: Matrix Isolation of Perfluorinated p-Benzyne.
• Bibliography and Suggested Additional Reading.
• References.
• 10. Thermodynamic Properties.
• 10.1 Microscopic-macroscopic Connection.
• 10.2 Zero-point Vibrational Energy.
• 10.3 Ensemble Properties and Basic Statistical Mechanics.
• 10.3.1 Ideal Gas Assumption.
• 10.3.2 Separability of Energy Components.
• 10.3.3 Molecular Electronic Partition Function.
• 10.3.4 Molecular Translational Partition Function.
• 10.3.5 Molecular Rotational Partition Function.
• 10.3.6 Molecular Vibrational Partition Function.
• 10.4 Standard-state Heats and Free Energies of Formation and Reaction.
• 10.4.1 Direct Computation.
• 10.4.2 Parametric Improvement.
• 10.4.3 Isodesmic Equations.
• 10.5 Technical Caveats.
• 10.5.1 Semiempirical Heats of Formation.
• 10.5.2 Low-frequency Motions.
• 10.5.3 Equilibrium Populations over Multiple Minima.
• 10.5.4 Standard-state Conversions.
• 10.5.5 Standard-state Free Energies, Equilibrium Constants, and Concentrations.
• 10.6 Case Study: Heat of Formation of H2NOH.
• Bibliography and Suggested Additional Reading.
• References.
• 11. Implicit Models for Condensed Phases.
• 11.1 Condensed-phase Effects on Structure and Reactivity.
• 11.1.1 Free Energy of Transfer and Its Physical Components.
• 11.1.2 Solvation as It Affects Potential Energy Surfaces.
• 11.2 Electrostatic Interactions with a Continuum.
• 11.2.1 The Poisson Equation.
• 11.2.2 Generalized Born.
• 11.2.3 Conductor-like Screening Model.
• 11.3 Continuum Models for Non-electrostatic Interactions.
• 11.3.1 Specific Component Models.
• 11.3.2 Atomic Surface Tensions.
• 11.4 Strengths and Weaknesses of Continuum Solvation Models.
• 11.4.1 General Performance for Solvation Free Energies.
• 11.4.2 Partitioning.
• 11.4.3 Non-isotropic Media.
• 11.4.4 Potentials of Mean Force and Solvent Structure.
• 11.4.5 Molecular Dynamics with Implicit Solvent.
• 11.4.6 Equilibrium vs. Non-equilibrium Solvation.
• 11.5 Case Study: Aqueous Reductive Dechlorination of Hexachloroethane.
• Bibliography and Suggested Additional Reading.
• References.
• 12. Explicit Models for Condensed Phases.
• 12.1 Motivation.
• 12.2 Computing Free-energy Differences.
• 12.2.1 Raw Differences.
• 12.2.2 Free-energy Perturbation.
• 12.2.3 Slow Growth and Thermodynamic Integration.
• 12.2.4 Free-energy Cycles.
• 12.2.5 Potentials of Mean Force.
• 12.2.6 Technical Issues and Error Analysis.
• 12.3 Other Thermodynamic Properties.
• 12.4 Solvent Models.
• 12.4.1 Classical Models.
• 12.4.2 Quantal Models.
• 12.5 Relative Merits of Explicit and Implicit Solvent Models.
• 12.5.1 Analysis of Solvation Shell Structure and Energetics.
• 12.5.2 Speed/Efficiency.
• 12.5.3 Non-equilibrium Solvation.
• 12.5.4 Mixed Explicit/Implicit Models.
• 12.6 Case Study: Binding of Biotin Analogs to Avidin.
• Bibliography and Suggested Additional Reading.
• References.
• 13. Hybrid Quantal/Classical Models.
• 13.1 Motivation.
• 13.2 Boundaries Through Space.
• 13.2.1 Unpolarized Interactions.
• 13.2.2 Polarized QM/Unpolarized MM.
• 13.2.3 Fully Polarized Interactions.
• 13.3 Boundaries Through Bonds.
• 13.3.1 Linear Combinations of Model Compounds.
• 13.3.2 Link Atoms.
• 13.3.3 Frozen Orbitals.
• 13.4 Empirical Valence Bond Methods.
• 13.4.1 Potential Energy Surfaces.
• 13.4.2 Following Reaction Paths.
• 13.4.3 Generalization to QM/MM.
• 13.5 Case Study: Catalytic Mechanism of Yeast Enolase.
• Bibliography and Suggested Additional Reading.
• References.
• 14. Excited Electronic States.
• 14.1 Determinantal/Configurational Representation of Excited States.
• 14.2 Singly Excited States.
• 14.2.1 SCF Applicability.
• 14.2.2 CI Singles.
• 14.2.3 Rydberg States.
• 14.3 General Excited State Methods.
• 14.3.1 Higher Roots in MCSCF and CI Calculations.
• 14.3.2 Propagator Methods and Time-dependent DFT.
• 14.4 Sum and Projection Methods.
• 14.5 Transition Probabilities.
• 14.6 Solvatochromism.
• 14.7 Case Study: Organic Light Emitting Diode Alq3.
• Bibliography and Suggested Additional Reading.
• References.
• 15. Adiabatic Reaction Dynamics.
• 15.1 Reaction Kinetics and Rate Constants.
• 15.1.1 Unimolecular Reactions.
• 15.1.2 Bimolecular Reactions.
• 15.2 Reaction Paths and Transition States.
• 15.3 Transition-state Theory.
• 15.3.1 Canonical Equation.
• 15.3.2 Variational Transition-state Theory.
• 15.3.3 Quantum Effects on the Rate Constant.
• 15.4 Condensed-phase Dynamics.
• 15.5 Non-adiabatic Dynamics.
• 15.5.1 General Surface Crossings.
• 15.5.2 Marcus Theory.
• 15.6 Case Study: Isomerization of Propylene Oxide.
• Bibliography and Suggested Additional Reading.
• References.
• Appendix A Acronym Glossary.
• Appendix B Symmetry and Group Theory.
• B.1 Symmetry Elements.
• B.2 Molecular Point Groups and Irreducible Representations.
• B.3 Assigning Electronic State Symmetries.
• B.4 Symmetry in the Evaluation of Integrals and Partition Functions.
• Appendix C Spin Algebra.
• C.1 Spin Operators.
• C.2 Pure- and Mixed-spin Wave Functions.
• C.3 UHF Wave Functions.
• C.4 Spin Projection/Annihilation.
• Reference.
• Appendix D Orbital Localization.
• D.1 Orbitals as Empirical Constructs.
• D.2 Natural Bond Orbital Analysis.
• References.