Essentials of Computational Chemistry Theories and Models 2nd Edition by Christopher Cramer 0470091819 9780470091814

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Product details:

ISBN 10: 0470091819

ISBN 13: 9780470091814

Author: Christopher J. Cramer

Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject.  Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas.  The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.

Essentials of Computational Chemistry Theories and Models 2nd Table of contents:

1 What are Theory, Computation, and Modeling?

1.1 Definition of Terms

1.2 Quantum Mechanics

1.3 Computable Quantities

1.4 Cost and Efficiency

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

2.3 Force-field Energies and Thermodynamics

2.4 Geometry Optimization

2.5 Menagerie of Modern Force Fields

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

3.3 Molecular Dynamics

3.4 Monte Carlo

3.5 Ensemble and Dynamical Property Examples

3.6 Key Details in Formalism

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

4.3 Construction of Trial Wave Functions

4.4 Hückel Theory

4.5 Many-electron Wave Functions

Bibliography and Suggested Additional Reading

References

5 Semiempirical Implementations of Molecular Orbital Theory

5.1 Semiempirical Philosophy

5.2 Extended Hückel Theory

5.3 CNDO Formalism

5.4 INDO Formalism

5.5 Basic NDDO Formalism

5.6 General Performance Overview of Basic NDDO Models

5.7 Ongoing Developments in Semiempirical MO Theory

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

6.3 Key Technical and Practical Points of Hartree-Fock Theory

6.4 General Performance Overview of Ab Initio HF Theory

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

7.3 Configuration Interaction

7.4 Perturbation Theory

7.5 Coupled-cluster Theory

7.6 Practical Issues in Application

7.7 Parameterized Methods

7.8 Case Study: Ethylenedione Radical Anion

Bibliography and Suggested Additional Reading

References

8 Density Functional Theory

8.1 Theoretical Motivation

8.2 Rigorous Foundation

8.3 Kohn–Sham Self-consistent Field Methodology

8.4 Exchange-correlation Functionals

8.5 Advantages and Disadvantages of DFT Compared to MO Theory

8.6 General Performance Overview of DFT

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

9.2 Ionization Potentials and Electron Affinities

9.3 Spectroscopy of Nuclear Motion

9.4 NMR Spectral Properties

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

10.4 Standard-state Heats and Free Energies of Formation and Reaction

10.5 Technical Caveats

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

11.2 Electrostatic Interactions with a Continuum

11.3 Continuum Models for Non-electrostatic Interactions

11.4 Strengths and Weaknesses of Continuum Solvation Models

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

12.3 Other Thermodynamic Properties

12.4 Solvent Models

12.5 Relative Merits of Explicit and Implicit Solvent 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

13.3 Boundaries Through Bonds

13.4 Empirical Valence Bond Methods

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

14.3 General Excited State Methods

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

15.2 Reaction Paths and Transition States

15.3 Transition-state Theory

15.4 Condensed-phase Dynamics

15.5 Non-adiabatic Dynamics

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

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