Rogers Donald W. Computational Chemistry Using the PC

3rd Edition. John Wiley & Sons, Inc., 2003. – 349 p.
This book is an introduction to computational chemistry, molecular mechanics, and molecular orbital calculations, using a personal microcomputer. No special computational skills are assumed of the reader aside from the ability to read and write a simple program in BASIC. No mathematical training beyond calculus is assumed.Preface to the Third Edition
Preface to the Second Editioni
Preface to the First EditionIterative MethodsIterative Methods
An Iterative Algorithm
Blackbody Radiation
Radiation Density
Wien’s Law
The Planck Radiation Law
Computer Project 1-1 Wien’s Law
Computer Project 1-2 Roots of the Secular Determinant
The Newton–Raphson Method
Problems
Numerical Integration
Simpson’s Rule
Efficiency and Machine Considerations
Elements of Single-Variable Statistics
The Gaussian Distribution
Computer Project 1-3 Medical Statistics
Molecular Speeds
Computer Project 1-4 Maxwell–Boltzmann
Distribution Laws
Computer Project 1-5 Elementary Quantum Mechanics
Computer Project 1-6 Numerical Integration of Experimental
Data Sets
ProblemsApplications of Matrix AlgebraMatrix Addition
Matrix Multiplication
Division of Matrices
Powers and Roots of Matrices
Matrix Polynomials
The Least Equation
Importance of Rank
Importance of the Least Equation
Special Matrices
The Transformation Matrix
Complex Matrices
What’s Going On Here?
Problems
Linear Nonhomogeneous Simultaneous Equations
Algorithms
Matrix Inversion and Diagonalization
Computer Project 2-1 Simultaneous Spectrophotometric Analysis
Computer Project 2-2 Gauss–Seidel Iteration: Mass Spectroscopy
Computer Project 2-3 Bond Enthalpies of Hydrocarbons
ProblemsCurve FittingInformation Loss
The Method of Least Squares
Least Squares Minimization
Linear Functions Passing Through the Origin
Linear Functions Not Passing Through the Origin
Quadratic Functions
Polynomials of Higher Degree
Statistical Criteria for Curve Fitting
Reliability of Fitted Parameters
Computer Project 3-1 Linear Curve Fitting: KF Solvation
Computer Project 3-2 The Boltzmann Constant
Computer Project 3-3 The Ionization Energy of Hydrogen
Reliability of Fitted Polynomial Parameters
Computer Project 3-4 The Partial Molal Volume of ZnCl₂ Problems
Multivariate Least Squares Analysis
Error Analysis
Computer Project 3-5 Calibration Surfaces Not Passing Through the Origin
Computer Project 3-6 Bond Energies of Hydrocarbons
Computer Project 3-7 Expanding the Basis Set
ProblemsMolecular Mechanics: Basic TheoryThe Harmonic Oscillator
The Two-Mass Problem
Polyatomic Molecules
Molecular Mechanics
Ethylene: A Trial Run
The Geo File
The Output File
TINKER
Computer Project 4-1 The Geometry of Small Molecules
The GUI Interface
Parameterization
The Energy Equation
Sums in the Energy Equation: Modes of Motion
Computer Project 4-2 The MM3 Parameter Set
i[]Computer Project 4-3[/i] The Butane Conformational Mix
Cross Terms
ProblemsMolecular Mechanics II: ApplicationsCoupling
Normal Coordinates
Normal Modes of Motion
An Introduction to Matrix Formalism for Two Masses
The Hessian Matrix
Why So Much Fuss About Coupling?
The Enthalpy of Formation
Enthalpy of Reaction
Computer Project 5-1 The Enthalpy of Isomerization of cis- and trans-2-Butene
Enthalpy of Reaction at Temperatures 298 K
Population Energy Increments
Torsional Modes of Motion
Computer Project 5-2 The Heat of Hydrogenation of Ethylene
Pi Electron Calculations
Computer Project 5-3 The Resonance Energy of Benzene
Strain Energy
False Minima
Dihedral Driver
Full Statistical Method
Entropy and Heat Capacity
Free Energy and Equilibrium
Computer Project 5-4 More Complicated Systems
ProblemsHuckel Molecular Orbital Theory I: EigenvaluesExact Solutions of the Schroedinger Equation
Approximate Solutions
The Huckel Method
The Expectation Value of the Energy: The Variational Method
Computer Project 6-1 Another Variational Treatment of the Hydrogen Atom
Huckel Theory and the LCAO Approximation
Homogeneous Simultaneous Equations
The Secular Matrix
Finding Eigenvalues by Diagonalization
Rotation Matrices
Generalization
The Jacobi Method
Programs QMOBAS and TMOBAS
Computer Project 6-2 Energy Levels (Eigenvalues) 195
Computer Project 6-3 Huckel MO Calculations of Spectroscopic Transitions
ProblemsHuckel Molecular Orbital Theory II: EigenvectorsRecapitulation and Generalization
The Matrix as Operator
The Huckel Coefficient Matrix
Chemical Application: Charge Density
Chemical Application: Dipole Moments
Chemical Application: Bond Orders
Chemical Application: Delocalization Energy
Chemical Application: The Free Valency Index
Chemical Application: Resonance (Stabilization) Energies
Library Project 7-1 The History of Resonance and Aromaticity
Extended Huckel Theory–Wheland’s Method
Extended Huckel Theory–Hoffman’s EHT Method
The Programs
Computer Project 7-1 Larger Molecules: Calculations using SHMO
Computer Project 7-2 Dipole Moments
Computer Project 7-3 Conservation of Orbital Symmetry
Computer Project 7-4 Pyridine
ProblemsSelf-Consistent FieldsBeyond Huckel Theory
Elements of the Secular Matrix
The Helium Atom
A Self-Consistent Field Variational Calculation of IP for the Helium Atom
Computer Project 8-1 The SCF Energies of First Row Atoms and Ions
Computer Project 8-2 A High-Level ab initio Calculation of SCF First IPs of the First Row Atoms
The STO-xG Basis Set
The Hydrogen Atom: An STO-1G ‘‘Basis Set’’
Semiempirical Methods
PPP Self-Consistent Field Calculations
The PPP-SCF Method
Ethylene
Spinorbitals, Slater Determinants, and Configuration Interaction
The Programs
Computer Project 8-3 SCF Calculations of Ultraviolet Spectral Peaks
Computer Project 8-4 SCF Dipole Moments
ProblemsSemiempirical Calculations on Larger MoleculesThe Hartree Equation
Exchange Symmetry
Electron Spin
Slater Determinants
The Hartree–Fock Equation
The Fock Equation
The Roothaan–Hall Equations
The Semiempirical Model and Its Approximations: MNDO, AM1, and PM3
The Programs
Computer Project 9-1 Semiempirical Calculations on Small Molecules: HF to HI
Computer Project 9-2 Vibration of the Nitrogen Molecule Normal Coordinates
Dipole Moments
Computer Project 9-3 Dipole Moments (Again)
Energies of Larger Molecules
Computer Project 9-4 Large Molecules: Carcinogenesis
ProblemsAb Initio Molecular Orbital CalculationsThe GAUSSIAN Implementation
How Do We Determine Molecular Energies?
Why Is the Calculated Energy Wrong?
Can the Basis Set Be Further Improved?
Hydrogen
Gaussian Basis Sets
Computer Project 10-1 Gaussian Basis Sets: The HF Limit
Electron Correlation
G2 and G3
Energies of Atomization and Ionization
Computer Project 10-2 Larger Molecules: G2, G2(MP2), G3, and G3(MP2)
The GAMESS Implementation
Computer Project 10-3 The Bonding Energy Curve of H₂: GAMESS
The Thermodynamic Functions
Koopmans’s Theorem and Photoelectron Spectra
Larger Molecules I: Isodesmic Reactions
Computer Project 10-4 Dewar Benzene
Larger Molecules II: Density Functional Theory
Computer Project 10-5 Cubane
ProblemsAppendix A. Software Sources