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Computational Chemistry Using the PC

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ISBN-10: 0471428000

ISBN-13: 9780471428008

Edition: 3rd 2003 (Revised)

Authors: Donald W. Rogers

List price: $149.95
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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…    
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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

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
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
The GUI Interface
The Energy Equation
Sums in the Energy Equation: Modes of Motion
Cross Terms
Molecular Mechanics II: Applications
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
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
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?
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
Software Sources