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Recent advances in computational chemistry
Title:
Recent advances in computational chemistry
Author:
Diercksen, G. H. F.
ISBN:
9780120348282
9781281739193
9786611739195
9780080582535
Publication Information:
San Diego : Academic Press, ©1997.
Physical Description:
1 online resource (xix, 370 pages) : illustrations.
Series:
Advances in quantum chemistry, v. 28
Advances in quantum chemistry ; v. 28.
Contents:
Front Cover; Advances in Quantum Chemistry, Volume 28; Copyright Page; Contents; Contributors; Preface; Conference Participants; Introductory Remarks; Chapter 1. Diatomic Molecules: Exact Solutions of HF Equations; 1. Introduction; 2. FD HF Method Development; 3. The Calibration of Basis Sets; 4. Full CI with Numerical Orbitals; 5. One-Electron Diatomic States; 6. Future Developments; 7. Summary; 8. Acknowledgments; References; Chapter 2. Perturbation Theory for Low-Spin Open-Shell States; 1. Introduction; 2. Basic Formalism; 3. MFller-Plesset UGA Based PT; 4. Epstein-Nesbet UGA Based PT
5. Applications6. Conclusions; 7. Acknowledgments; References; Chapter 3. The Contracted SchrÖdinger Equation:Some Results; 1. Introduction; 2. Theoretical Outline; 3. RDM's Approximations; 4. Computational Details; 5. Results and General Discussion; 6. Acknowledgments; References; Chapter 4. Distributed Gaussian Basis Sets: Some Recent Results and Prospects; 1. Introduction; 2. Basis Sets for Atoms; 3. Distributed Gaussian Basis Sets; 4. Independent Particle Models; 5. Electron Correlation Effects; 6. Summary and Prospects; 7. Acknowledgments; References
Chapter 5. The Nuclear Motion Problem in Molecular Physics1. Introduction; 2. The SchrÖdinger Equation for Bound Molecular States; 3. Separating Electronic and Nuclear Motions; 4. The Relationship of Nuclear Motion to Electronic Structure; 5. Conclusions; References; Chapter 6. Combining Quantum Chemistry and Molecular Simulation; 1. Introduction; 2. Hybrid Method; 3. The Conformations of Dimethoxy Ethane in Aqueous Solution; 4. Prospects and Loose ends; References; Chapter 7. Solvent Effects from a Sequential Monte Carlo-Quantum Mechanical Approach; 1. Introduction; 2. Monte Carlo Simulation
3. Sequential Monte Carlo -- Quantum Mechanical Analysis4. Summary; 5. Acknowledgments; References; Chapter 8. Energy Deposition of Swift Alphas in Neon: An Electron Nuclear Dynamics Study; 1. Introduction; 2. Theory; 3. Results; 4. Summary; 5. Acknowledgments; References; Chapter 9. Theoretical Modeling of Spectra and Collisional Processes of Weakly Interacting Complexes; 1. Introduction; 2. Ab Initio Potential Energy Surfaces; 3. Ab Initio Interaction-Induced Properties; 4. Applications; 5. Summary and Conclusions; References
Chapter 10. Quantum Chemical Treatment of Molecules in Condensed Disordered Media1. Introduction; 2. Aqueous Free Energies of Solvation of Organic Compounds; 3. Tautomeric Equilibrium Constants; 4. Dipole Moments and Charge Distribution; 5. Conclusions; References; Chapter 11. Determining the Shapes of Molecular Electronic Bands from Their Intensity Distribution Moments; 1. Introduction; 2. General Theory; 3. One-Dimensional Problems; 4. Results; 5. Summary; 6. Acknowledgments; References
Abstract:
Advances in Quantum Chemistry publishes surveys of current developments in the rapidly developing field of quantum chemistry--a field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, this quality serial provides a single vehicle for following progress in this interdisciplinary area. "Volume 28 collects papers written in honor of Geerd H.F. Diercksen. Diercksen is a pioneer in the field of quantum mechanics whose research includes studies of the structure and stability of hydrogen-bonded and Van der Waals dimers and small clusters, thevibrational and rotational spectra of diatomic and triatomic molecules, on static electric properties in solutions and of molecules absorbed on surfaces. His results are essential in molecular and atomic physics, in astrophysics, and in biochemistry.
Genre:
Electronic Access:
ScienceDirect http://www.sciencedirect.com/science/book/9780120348282Available:*
Shelf Number | Item Barcode | Shelf Location | Status |
|---|---|---|---|
| QD39.3 .M3 R295 1997 EB | 1180445-1001 | Elsevier E-Book Collections | Searching... |
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