Ideas of quantum chemistry / Lucjan Piela.
| Author/creator | Piela, Lucjan, 1943- |
| Format | Electronic |
| Edition | Third edition. |
| Publication Info | Amsterdam, Netherlands ; Cambridge, MA, United States : Elsevier, [2020] |
| Description | 2 volumes : illustrations ; 24 cm |
| Supplemental Content | Full text available from eBook - Chemistry 2020 [EBCC20] |
| Supplemental Content | Full text available from eBook - Chemistry 2020 [EBCC20] |
| Subjects |
| Contents | Vol. 1. From quantum physics to chemistry -- vol. 2. Interactions. |
| Contents | Volume 1. From quantum physics to chemistry -- Chapter 1. The magic of quantum mechanics -- Chapter 2. The Schrödinger equation -- Chapter 3. Beyond the Schrödinger equation -- Chapter 4. Exact solutions: our beacons -- Chapter 5. Two fundamental approximate methods -- Chapter 6. A key concept of molecular 3D structure: separation of electronic and nuclear motions -- Chapter 7. Motion of nuclei -- Chapter 8. Orbital model of electronic motion in atoms and molecules -- Appendix A. Reminding matrices and determinants -- Appendix B. A few words on spaces, vectors, and functions -- Appendix C. Group theory in spectroscopy -- Appendix D. A two-state model -- Appendix E. Dirac delta function -- Appendix F. Translation versus momentum and rotation versus angular momentum -- Appendix G. Vector and solar potentials -- Appendix H. Optimal wave function for the hydrogen-like atom -- Appendix I. The virial theorem -- Appendix J. Space- and body-fixed coordinate systems -- Appendix K. Orthogonalization -- Appendix L. Diagonalization of a matrix -- Appendix M. Secular equation -- Appendix N. Slater-Condon rules -- Appendix O. LaGrange multipliers method -- Appendix P. Penalty function method -- Appendix Q. Molecular integrals with Gaussian-type orbitals 1s -- Appendix R. Singlet and triplet states for two electrons -- Appendix S. The Hydrogen molecular ion in the simplest atomic basis set -- Appendix T. Diople moment of a lone pair. |
| Contents | Volume 2. Interactions -- Chapter 1. Electronic orbital interactions in periodic systems -- Chapter 2. Correlation and anticorrelation of electronic motions -- Chapter 3. Chasing the correlation dragon: Density Ffunctional Theory (DFT) -- Chapter 4. The molecule subject to electric or magnetic fields -- Chapter 5. Intermolecular interactions -- Chapter 6. Chemical reactions -- Chapter 7. Information processing: the mission of chemistry -- Appendix A. Dirac notation for integrals -- Appendix B. Hartree-Fock (or molecular orbitals) method -- Appendix C. Second quantization -- Appendix D. Population analysis -- Appendix E. Pauli deformation -- Appendix F. Hydrogen atom in electric field: variational approach -- Appendix G. Multipole expansion -- Appendix H. NMR shielding and coupling constants: derivation -- Appendix I. Acceptor-donor structure contributions in the MO configuration. |
| Abstract | Ideas of Quantum Chemistry, Volume One: From Quantum Physics to Chemistry shows how quantum mechanics is applied to molecular sciences to provide a theoretical foundation. It answers questions, highlighting the most important conclusions and essential mathematical formulae. Beginning with an introduction to the magic of quantum mechanics, the book goes on to review such key topics as the Schrödinger Equation, exact solutions, and fundamental approximate methods. The crucial concept of molecular shape is then discussed, followed by the motion of nuclei and the orbital model of electronic structure. Ideas of Quantum Chemistry, Volume Two: Interactions highlights the motions and systems in quantum chemistry and the models and tools used to assess them, thus giving detailed insights into the behaviors underlying quantum chemistry. It answers questions and emphasizes knowledge using practical examples. Beginning with a review of the orbital model of electronic motion in periodic systems, the book goes on to explore the correlation of electronic motions, density functional theory (DFT), electric and magnetic fields, intermolecular interactions, chemical reactions and information processing. This third release has been updated and revised to cover the latest developments in the field.-- Source other than the Library of Congress. |
| Bibliography note | Includes bibliographical references and indexes. |
| Access restriction | Available only to authorized users. |
| Technical details | Mode of access: World Wide Web |
| Genre/form | Electronic books. |
| LCCN | 2021444790 |
| ISBN | 9780444642462 (v. 1) |
| ISBN | 0444642463 (v. 1) |
| ISBN | 9780444642486 (v. 2) |
| ISBN | 044464248X (v. 2) |
Availability
| Library | Location | Call Number | Status | Item Actions |
|---|---|---|---|---|
| Electronic Resources | ✔ Available |