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

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

Detalles Bibliográficos
Clasificación:Libro Electrónico
Otros Autores: Sabin, John R. (Editor ), Cabrera-Trujillo, Remigio (Editor )
Formato: Electrónico eBook
Idioma:Inglés
Publicado: London : Academic Press, an imprint of Elsevier, 2016.
Edición:First edition.
Colección:Advances in quantum chemistry ; 72.
Temas:
Mathematical physics.
Chemistry > Mathematics.
Physique math�ematique.
SCIENCE / Energy
SCIENCE / Mechanics / General
SCIENCE / Physics / General
Chemistry > Mathematics
Mathematical physics
Festschriften
Festschriften.
Acceso en línea:Texto completo

MARC

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245 0 0 |a Concepts of mathematical physics in chemistry :  |b a tribute to Frank E. Harris.  |n Part B /  |c edited by John R. Sabin, Remigio Cabrera-Trujillo. 
250 |a First edition. 
264 1 |a London :  |b Academic Press, an imprint of Elsevier,  |c 2016. 
300 |a 1 online resource (xii, 235 pages). 
336 |a text  |b txt  |2 rdacontent 
337 |a computer  |b c  |2 rdamedia 
338 |a online resource  |b cr  |2 rdacarrier 
490 1 |a Advances in quantum chemistry,  |x 0065-3276 ;  |v Volume 72 
504 |a Includes bibliographical references and index. 
520 |a This volume presents a series of articles concerning current important topics in quantum chemistry. 
588 0 |a Print version record. 
505 0 |a Front Cover; Concepts of Mathematical Physics in Chemistry: A Tribute to Frank E. Harris -- Part B; Copyright; Contents; Preface; Contributors; Chapter One: Finite Temperature Quantum Effects in Many-Body Systems by Classical Methods; 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; Chapter Two: Response of a DNA Hydrogen Bond to a Force in Liquid; 1. Introduction; 2. Theoretical Model; 3. Results and Discussion; 4. Conclusions. 
505 8 |a AcknowledgmentReferences; Chapter Three: Implementation of a Parallel Linear-Response Coupled-Cluster-Theory Module in ACES III: First Application ...; 1. Introduction; 2. Theory; 3. Computational Details, Results, and Discussion; 4. Conclusions; Acknowledgments; References; Chapter Four: Absorption and Emission Spectra of Anthracene-9-Carboxylic Acid in Solution Within the Polarizable Continuu ...; 1. Introduction; 2. Experimental and Computational Details; 2.1. Chemicals; 2.2. Steady-State Spectroscopy; 2.3. Methodology and Computational Details; 3. Results and Discussion. 
505 8 |a 3.1. Steady-State Spectroscopy3.2. Geometry Optimization and Properties of the Ground State of 9-ACA in Solution; 3.3. Absorption Spectra: A Comparison with Experiments; 3.4. Geometry and Electron Distribution of the S1 Optimized State; 3.5. Fluorescence Spectra: Comparison with the Experimental Data; 3.6. Comparison of the State Specific Versus Linear Response Models; 4. Conclusions; Acknowledgments; References; Chapter Five: Time Propagation of Partial Differential Equations Using the Short Iterative Lanczos Method and Finite-Elem...; 1. Foreword; 2. Introduction; 3. Methodology. 
505 8 |a 3.1. Pr�ecis3.2. Time Propagation Using the SIL; 3.3. Finite Elements; 3.4. The Essential DVR and Its Finite-Element Generalization; 3.5. FE-DVR Matrix Elements; 3.5.1. An FE-DVR in Spherical Coordinates; 3.5.2. Two-Electron Integrals; 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; Chapter Six: Recent Progress in the Variational Orbital Approach to Atomic and Molecular Electronic Structure; 1. Introduction. 
505 8 |a 1.1. Configuration Interaction1.2. SCI-TEE and the Full Configuration List; 1.3. Approximate Prediction of CI Coefficients; 1.4. Pruning of the Full Configuration List; 1.5. Inquiring the TEE of SCI on the Pruned List; 1.6. Steps of a SCI-TEE Calculation; 1.7. Outline; 2. Molecular CI; 2.1. Preselection of Configurations; 2.2. Highlights of SCI-TEE Applied to H2O Ground State; 2.3. Symmetric Dissociation of H2O Ground State; 3. Atomic CI; 3.1. Optimized Atomic Orbital Bases with Prescribed Completness Error; 3.2. Ne Ground State with Large Orbital Bases; 3.3. Overview of New Applications. 
650 0 |a Mathematical physics. 
650 0 |a Chemistry  |x Mathematics. 
650 6 |a Physique math�ematique.  |0 (CaQQLa)201-0008394 
650 7 |a SCIENCE / Energy  |2 bisacsh 
650 7 |a SCIENCE / Mechanics / General  |2 bisacsh 
650 7 |a SCIENCE / Physics / General  |2 bisacsh 
650 7 |a Chemistry  |x Mathematics  |2 fast  |0 (OCoLC)fst00853398 
650 7 |a Mathematical physics  |2 fast  |0 (OCoLC)fst01012104 
655 7 |a Festschriften  |2 fast  |0 (OCoLC)fst01941036 
655 7 |a Festschriften.  |2 lcgft 
700 1 |a Sabin, John R.,  |e editor. 
700 1 |a Cabrera-Trujillo, Remigio,  |e editor. 
776 0 8 |i Print version:  |t Concepts of mathematical physics in chemistry : Part A.  |b First edition  |z 9780128039847 
830 0 |a Advances in quantum chemistry ;  |v 72. 
856 4 0 |u https://sciencedirect.uam.elogim.com/science/book/9780128039847  |z Texto completo 

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