Computational Chemistry Using the PC

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.brWith 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.Preface to the Third Edition.pPreface to the Second Edition.pPreface to the First Edition.pbChapter 1. Iterative Methods./bpIterative Methods.pAn Iterative Algorithm.pBlackbody Radiation.pRadiation Density.pWien's Law.pThe Planck Radiation Law.pCOMPUTER PROJECT 1-1: Wien's Law.pCOMPUTER PROJECT 1-2: Roots of the Secular Determinant.pThe Newton-Raphson Method.pProblems.pNumerical Integration.pSimpson's Rule.pEfficiency and Machine Considerations.pElements of Single-Variable Statistics.pThe Gaussian Distribution.pCOMPUTER PROJECT 1-3: Medical Statistics.pMolecular Speeds.pCOMPUTER PROJECT 1-4: Maxwell-Boltzmann Distribution Laws.pCOMPUTER PROJECT 1-5: Elementary Quantum Mechanics.pCOMPUTER PROJECT 1-6: Numerical Integration of Experimental Data Sets.pProblems.pbChapter 2. Applications of Matrix Algebra./bpMatrix Addition.pMatrix Multiplication.pDivision of Matrices.pPowers and Roots of Matrices.pMatrix Polynomials.pThe Least Equat