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 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.
Autorentext
DONALD W. ROGERS, PhD, is Professor Emeritus at Long Island University. For forty years, Professor Rogers has taught academic courses in physical chemistry, thermodynamics, general chemistry, computational chemistry, and microcomputer interfacing. He publishes regularly in the Journal of Physical Chemistry and elsewhere, and his work has been supported for the last decade by the National Science Foundation through the National Center for Supercomputing Applications.
Klappentext
The bestselling computational chemistry text, newly updated and expanded
Because of advances in technology, PC users can now model chemical phenomena which only a few years earlier required a supercomputer. With processing capabilities moving forward so rapidly, a current introduction to computational chemistry should utilize today’s generally available machines.
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 toward an advanced undergraduate or introductory graduate course, this Third Edition contains revised and expanded coverage of molecular mechanics, molecular orbital theory, molecular quantum chemistry, and semi-empirical and ab initio molecular orbital calculations. Features of the text include:
- A mathematical introduction emphasizing matrix algebra
- Practice problems, lab exercises, and small research projects suitable for a one-semester course
- Instruction on conducting research-level calculations using readily available software
- Learning tools available on an accompanying Web site
- Extensive bibliography with references ranging from the historically significant to contemporary research
With significant changes made to adjust for improved technology and increased computer literacy of today’s student, Computational Chemistry Using the PC, Third Edition gives its readers the tools they need to translate theoretical 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.
Zusammenfassung
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 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.
Inhalt
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 NewtonRaphson 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: MaxwellBoltzmann 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 GaussSeidel 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 Fus…