Computational Chemistry Using the PCJohn Wiley & Sons, 2003 M10 21 - 349 páginas 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. |
Contenido
Chapter 1 Iterative Methods | 1 |
Chapter 2 Applications of Matrix Algebra | 31 |
Chapter 3 Curve Fitting | 59 |
Chapter 4 Molecular Mechanics Basic Theory | 93 |
Chapter 5 Molecular Mechanics II Applications | 131 |
Chapter 6 Huckel Molecular Orbital Theory I Eigenvalues | 169 |
Chapter 7 Huckel Molecular Orbital Theory II Eigenvectors | 201 |
Chapter 8 SelfConsistent Fields | 231 |
Chapter 9 Semiempirical Calculations on Larger Molecules | 263 |
Chapter 10 Ab Initio Molecular Orbital Calculations | 299 |
| 333 | |
Appendix A Software Sources | 339 |
| 343 | |
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Términos y frases comunes
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