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Computational Chemistry Using the PC, Third Edition takes the reader from a basic mathematical foundation to beginning research-level calculations, avoiding expensive or elaborate software in favor of PC applications. Geared towards an advanced undergraduate or introductory graduate course, this Third Edition has revised and expanded coverage of molecular mechanics, molecular orbital theory, molecular quantum chemistry, and semi-empirical and ab initio molecular orbital approaches. With significant changes made to adjust for improved technology and increased computer literacy, Computational Chemistry Using the PC, Third Edition gives its readers the tools they need to translate theoretical… More principles into real computational problems, then proceed to a computed solution. Students of computational chemistry, as well as professionals interested in updating their skills in this fast-moving field, will find this book to be an invaluable resource.Less

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Book details

List price: $149.95 Edition: 3rd Copyright year: 2003 Publisher: John Wiley & Sons, Incorporated Publication date: 10/3/2003 Binding: Hardcover Pages: 376 Size: 6.24" wide x 9.11" long x 0.91" tall Weight: 1.364 Language: English

AuthorTable of Contents

Preface to the Third Edition

Preface to the Second Edition

Preface to the First Edition

Iterative Methods

Iterative Methods

An Iterative Algorithm

Blackbody Radiation

Radiation Density

Wien's Law

The Planck Radiation Law

The Newton-Raphson Method

Numerical Integration

Simpson's Rule

Efficiency and Machine Considerations

Elements of Single-Variable Statistics

The Gaussian Distribution

Molecular Speeds

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?

Linear Nonhomogeneous Simultaneous Equations

Algorithms

Matrix Inversion and Diagonalization

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

Reliability of Fitted Polynomial Parameters

Multivariate Least Squares Analysis

Error Analysis

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

The GUI Interface

Parameterization

The Energy Equation

Sums in the Energy Equation: Modes of Motion

Cross Terms

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

Enthalpy of Reaction at Temperatures [not equal] 298 K

Population Energy Increments

Torsional Modes of Motion

Pi Electron Calculations

Strain Energy

False Minima

Dihedral Driver

Full Statistical Method

Entropy and Heat Capacity

Free Energy and Equilibrium

Huckel Molecular Orbital Theory I: Eigenvalues

Exact Solutions of the Schroedinger Equation

Approximate Solutions

The Huckel Method

The Expectation Value of the Energy: The Variational Method

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

Huckel Molecular Orbital Theory II: Eigenvectors

Recapitulation 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

Extended Huckel Theory--Wheland's Method

Extended Huckel Theory--Hoffman's EHT Method

The Programs

Self-Consistent Fields

Beyond Huckel Theory

Elements of the Secular Matrix

The Helium Atom

A Self-Consistent Field Variational Calculation of IP for the Helium Atom

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

Semiempirical Calculations on Larger Molecules

The 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

Normal Coordinates

Dipole Moments

Energies of Larger Molecules

Ab Initio Molecular Orbital Calculations

The 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

Electron Correlation

G2 and G3

Energies of Atomization and Ionization

The GAMESS Implementation

The Thermodynamic Functions

Koopmans's Theorem and Photoelectron Spectra

Isodesmic Reactions

Density Functional Theory

Bibliography

Software Sources

Index

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