| Description |
xvii, 542 pages : illustrations ; 25 cm |
| Contents |
1. What are Theory, Computation, and Modeling? -- 2. Molecular Mechanics -- 3. Simulations of Molecular Ensembles -- 4. Foundations of Molecular Orbital Theory -- 5. Semiempirical Implementations of Molecular Orbital Theory -- 6. Ab Initio Implementations of Hartree-Fock Molecular Orbital Theory -- 7. Including Electron Correlation in Molecular Orbital Theory -- 8. Density Functional Theory -- 9. Charge Distribution and Spectroscopic Properties -- 10. Thermodynamic Properties -- 11. Implicit Models for Condensed Phases -- 12. Explicit Models for Condensed Phases -- 13. Hybrid Quantal/Classical Models -- 14. Excited Electronic States -- 15. Adiabatic Reaction Dynamics -- App. B. Symmetry and Group Theory -- App. C. Spin Algebra -- App. D. Orbital Localization |
| Bibliography |
Includes bibliographical references and index |
| Subject |
Chemistry, Physical and theoretical -- Data processing.
|
|
Chemistry, Physical and theoretical -- Mathematical models.
|
| LC no. |
2001057380 |
| ISBN |
0471485527 paperback |
|
