Computational Chemistry Using the PC - Donald W Rogers

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Sommaire:
Preface to the Third Edition.

Preface to the Second Edition.

Preface to the First Edition.

Chapter 1. Iterative Methods.

Iterative 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.

Problems.

Chapter 2. Applications of Matrix Algebra.

Matrix 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 j Gauss-Seidel Iteration: Mass Spectroscopy.

COMPUTER PROJECT 2-3 j Bond Enthalpies of Hydrocarbons.

Problems.

Chapter 3. Curve Fitting.

Information 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 j 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.

Problems.

Chapter 4. Molecular Mechanics: Basic Theory.

The 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.

COMPUTER PROJECT 4-3: The Butane Conformational Mix.

Cross Terms.

Problems.

Chapter 5. Molecular Mechanics II: Applications.

Coupling.

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 Ener...