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Advances in Quantum Chemistry

by: Sabin; Brändas

Advances in Quantum Chemistry

by: Sabin; Brändas

ISBN 13:
9780123864772
ISBN 10:
0123864771
Format: Hardcover
Copyright: 08/01/2011
Publisher: Elsevier Science

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Summary

Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This series provides a one-stop resource for following progress in this interdisciplinary area. * Publishes articles, invited reviews and proceedings of major international conferences and workshops * Written by leading international researchers in quantum and theoretical chemistry * Highlights important interdisciplinary developments

Preface	p. ix
Contributors	p. xiii
Molecular Quantum Electrodynamics of Radiation-Induced Intermolecular Forces	p. 1
Introduction	p. 2
Theory of Molecular QED	p. 4
van der Waals Dispersion Force	p. 11
Optical Binding Energy: Pertubation Theory Calculation	p. 13
Induced Multipole Moment Method	p. 18
Discriminatory Effects	p. 21
Applications	p. 24
Summary	p. 31
Acknowledgment	p. 32
References	p. 32
State- and Property-Specific Quantum Chemistry	p. 35
Introduction	p. 37
Comments on Facts from the Theory and Computation of Ground States with Single Determinantal Zero-Order Wavefunctions	p. 44
State- and Property-Specific Wavefunctions	p. 48
Examples of the Application of the SPSA from Published Work	p. 52
Two Types of Near-Degeneracies in Ground States, and their Impact on the Theory and Computation of Electron Correlation	p. 64
Open-(Sub)Shell States	p. 69
On the Separation of Electron Correlation into Dynamical (D) and Nondynamical (ND)	p. 71
The Fermi-Sea ("Active Space") of Zero-Order Orbitals. The SPSA Criterion of a₀ 1 in Eq. (8)	p. 75
Another Example of the Possible Utility of the Small Fermi-Sea Wavefunctions in Atoms: The Case of the Low-Lying States of Be	p. 78
The Be₂ Molecule: Its Bond in the X¹¿_g⁺ Ground State and the ¹¿_g⁺ Excited States	p. 87
Synopsis	p. 93
References	p. 97
Ab initio Electron Propagator Calculations on Electron Detachment Energies of Fullerenes, Macrocyclic Molecules, and Nucleotide Fragments	p. 105
Introduction	p. 106
Electron Propagator Theory	p. 106
Applications	p. 119
Conclusions	p. 133
Acknowledgments	p. 133
References	p. 134
Rotations of Asymmetric Molecules and the Hydrogen Atom in Free and Confined Configurations	p. 137
Introduction	p. 138
Review of Exact Formulations and Evaluations of Rotations of Asymmetric Molecules and the Hydrogen Atom	p. 141
A Guide to Rotations of the Hydrogen Atom and Asymmetric Molecules Confined by Elliptical Cones	p. 167
On Developing the Theory of Angular Momentum in Bases of Lame Spheroconal Harmonics	p. 194
Discussion	p. 210
Acknowledgments	p. 212
References	p. 212
Mean Excitation Energies for Biomolecules: Glycine to DNA	p. 215
Introduction	p. 216
Bethe's Theory of Stopping	p. 218
Dipole Oscillator Strength Distributions Obtained from Polarization Propagators	p. 222
Initial Calculations	p. 224
The Bragg Rule for Fragments	p. 228
The Mean Excitation Energy of the Amino Acids and Polypeptides	p. 229
Mean Excitation Energies of the Nucleobases	p. 232
Mean Excitation Energies of the Nucleosides	p. 235
Formation of Nucleotides	p. 236
Hydrogen Bonding	p. 237
Summary	p. 238
Acknowledgments	p. 238
References	p. 238
High-Resolution Signal Processing in Magnetic Resonance Spectroscopy for Early Cancer Diagnostics	p. 243
Introduction	p. 245
The Need for Advanced Signal Processing in Biomedicine	p. 247
Theory	p. 250
MRS Data for Benign and Malignant Ovarian Cyst Fluid	p. 263
MRS Data for Normal, Fibroadenoma, and Malignant Breast Tissues	p. 284
MRS Data for Normal and Malignant Prostate Tissues	p. 304
Connection of MRS Diagnostics with Dose-Planning Systems in Radiotherapy	p. 334
Overview	p. 341
Perspectives	p. 342
Acknowledgments	p. 344
References	p. 344
Index	p. 349
Contributors	p. xiii
Preface	p. xv
Previous Volumes in Series	p. xix
Fusion And Fission Of Lipid Bilayers
The Pathway to Membrane Fusion through Hemifusion
Overview	p. 1
Introduction	p. 2
Criteria and Assays to Identify Hemifusion	p. 6
Experimental Evidence for Hemifusion	p. 8
Modeling the Biophysical Mechanisms of Hemifusion on the Pathway to Fusion	p. 15
References	p. 22
Dynamic Remodeling of Membranes Catalyzed by Dynamin
Overview	p. 33
Introduction	p. 34
Characteristics of Dynamin	p. 35
Dynamin-Induced Membrane Remodeling	p. 35
Evolution of Models for Dynamin-Catalyzed Membrane Fission	p. 41
Current Insights from Structural Studies	p. 42
Future Perspectives	p. 44
References	p. 45
Table of Contents provided by Ingram. All Rights Reserved.

Amazon no longer offers textbook rentals. We do!

Advances in Quantum Chemistry

Advances in Quantum Chemistry

9780123864772

0123864771

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