Concepts of mathematical physics in chemistry : a tribute to Frank E. Harris. Part B /

• Άλλοι συγγραφείς: Sabin, John R. (Επιμελητής έκδοσης), Cabrera-Trujillo, Remigio (Επιμελητής έκδοσης)
• Μορφή: Ηλ. βιβλίο
• Γλώσσα: English
• Έκδοση: London : Academic Press, an imprint of Elsevier, 2016.
• Έκδοση: First edition.
• Σειρά: Advances in quantum chemistry ; 72.
• Θέματα: Mathematical physics.; Chemistry > Mathematics.; SCIENCE / Energy; SCIENCE / Mechanics / General; SCIENCE / Physics / General; Electronic books.

This volume presents a series of articles concerning current important topics in quantum chemistry.

Πίνακας περιεχομένων:

• Machine generated contents note: 1.Finite Temperature Quantum Effects in Many-Body Systems by Classical Methods / Sandipan Dutta
• 1.Introduction and Motivation
• 2.Definition of the Effective Classical System
• 3.Pair Correlations In the Uniform Electron Gas
• 4.Charges In a Harmonic Trap
• 5.Discussion
• Acknowledgments
• References
• 2.Response of a DNA Hydrogen Bond to a Force in Liquid / Predrag Krstic
• 1.Introduction
• 2.Theoretical Model
• 3.Results and Discussion
• 4.Conclusions
• Acknowledgment
• References
• 3.Implementation of a Parallel Linear-Response Coupled-Cluster-Theory Module in ACES III: First Application to the Static Polarizabilities of the C20 Isomers and of the Biphospholylidene Dioxide and Disulfide Oligomers / Jorge A. Morales
• 1.Introduction
• 2.Theory
• 3.Computational Details, Results, and Discussion
• 4.Conclusions
• Acknowledgments
• References
• 4.Absorption and Emission Spectra of Anthracene-9-Carboxylic Acid in Solution Within the Polarizable Continuum Model: A Long-Range Corrected Time Dependent Density Functional Study / William Rodriguez-Cordoba
• 1.Introduction
• 2.Experimental and Computational Details
• 3.Results and Discussion
• 4.Conclusions
• Acknowledgments
• References
• 5.Time Propagation of Partial Differential Equations Using the Short Iterative Lanczos Method and Finite-Element Discrete Variable Representation / Klaus Bartschat
• 1.Foreword
• 2.Introduction
• 3.Methodology
• 4.Application of the FE-DVR/SIL Approach: Two-Photon DI of the Helium Atom
• 5.Performance and Scaling of the Helium FE-DVR Code
• 6.Summary, Conclusions, and Future Directions
• Acknowledgments
• References
• 6.Recent Progress in the Variational Orbital Approach to Atomic and Molecular Electronic Structure / Carlos F. Bunge
• 1.Introduction
• 2.Molecular CI
• 3.Atomic CI
• 4.Conclusions and Roadmap
• Acknowledgments
• References
• 7.On the Ground State Structures and Energy Properties of ConPdn (n = 1
• 10) Clusters / Patrizia Calaminici
• 1.Introduction
• 2.Computational Details
• 3.Results and Discussion
• 4.Conclusions
• Acknowledgments
• References
• 8.Potential Energy Curves for the Low-Lying Electronic States of KLi with Fock Space Coupled Cluster Method / Stanislaw A. Kucharski
• 1.Introduction
• 2.Synopsis of the Theory
• 3.Results and Discussion
• 4.Conclusions
• Acknowledgments
• References
• 9.The Dirac Equation as Guide to Nonrelativistic Hamiltonian Terms / Yngve Ohrn
• 1.Introduction
• 2.Basic Equations
• 3.Partitioning of the Dirac Equation
• 4.Point Nucleus and Hyperfine Interactions
• References.