Computational Chemistry Using the PC

3rd Auflage
ISBN: 978-0-471-42800-8
Verlag: Wiley

Buch, Englisch, 376 Seiten, Format (B × H): 157 mm x 235 mm, Gewicht: 688 g

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.

Autoren/Hrsg.

Rogers, Donald W.

Fachgebiete

• Naturwissenschaften Chemie Chemie Allgemein Chemische Labormethoden, Stöchiometrie
• Naturwissenschaften Chemie Chemie Allgemein Chemometrik, Chemoinformatik
• Mathematik | Informatik EDV | Informatik Professionelle Anwendung Computersimulation & Modelle, 3-D Graphik
• Naturwissenschaften Chemie Chemie Allgemein Toxikologie, Gefahrstoffe, Sicherheit in der Chemie
• Naturwissenschaften Chemie Chemie Allgemein Pharmazeutische Chemie, Medizinische Chemie

Inhaltsverzeichnis

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

Über Autor(innen)

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.