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E-grāmata: Chemical Modelling: Applications and Theory Volume 6

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Edited by (University of Saarland, Germany)
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Chemical Modelling: Applications and Theory Volume 6Palielināt
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Chemical Modelling: Applications and Theory comprises critical literature reviews of molecular modelling, both theoretical and applied. Molecular modelling in this context refers to modelling the structure, properties and reactions of atoms, molecules & materials. Each chapter is compiled by experts in their fields and provides a selective review of recent literature, incorporating sufficient historical perspective for the non-specialist to gain an understanding. With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves with major developments in the area. Volume 6 examines the literature published between June 2007 and May 2008


Reflecting the growing volume of published work in this field, researchers will find this book an invaluable source of information on current methods and applications.
Editorial announcement 13(2)
Alan Hinchliffe
Preface 15(2)
Michael Springborg
Polarizabilities and hyperpolarizabilities
17(46)
Benoit Champagne
Introduction
17(1)
Theoretical frame and definitions of polarizabilities and hyperpolarizabilities
18(2)
Brief overview of the methods for predicting and interpreting polarizabilities and hyperpolarizabilitie
20(2)
Methodological developments and new implementations
22(1)
Ab initio methods
22(4)
Electron correlation effects and the density functional theory challenge
26(2)
Pure vibrational and zero-point vibrational average contributions
28(1)
Interpretation schemes
29(1)
Other methods
30(1)
Reviews of literature on linear and nonlinear responses of molecules to electric fields: June 2007-May 2008
31(1)
Organic π-conjugated molecules
31(6)
Open-shell systems and the intermediate diradical character paradigm
37(3)
Polymer chains
40(2)
Pure vibrational and zero-point vibrational average contributions
42(1)
Atoms and small molecules
43(2)
Clusters
45(2)
Organometallic compounds
47(1)
Reviews of literature on mixed electric dipole---electric quadrupole---magnetic dipole responses: June 2007-May 2008
48(1)
Buckingham birefringence
48(1)
Magneto-optical rotation and magnetic circular dichroism
48(1)
Electric quadrupole polarizabilities of nuclear magnetic shieldings
49(1)
Nuclear magnetoelectric shielding
50(1)
Dipole-quadrupole and dipole-octopole polarizabilities
51(1)
Reviews of literature on resonant responses of molecules to electromagnetic fields: June 2007-May 2008
52(1)
Two-photon absorption
52(1)
Two-photon circular dichroism
53(1)
Reviews of literature on linear and nonlinear responses of molecular aggregates and solid phases: June 2007-May 2008
53(2)
Selected challenges
55(8)
Spin-polarized reactivity indices from density functional theory: theory and applications
63(49)
Frank De Proft
Eduardo Chamorro
Patricia Perez
Mario Duque
Freija De Vleeschouwer
Paul Geerlings
Introduction: density functional theory: computational vs. conceptual aspects
63(4)
Conceptual DFT: perturbational perspective on chemical reactivity
67(6)
Spin-resolved conceptual DFT: introductory remarks and different representations
73(3)
Key spin-polarized reactivity indices
76(1)
Global quantities
76(6)
Local reactivity indicators
82(4)
Non-local reactivity indicators
86(2)
Generalized philicity concepts
88(2)
Nuclear reactivity indices in the spin-resolved framework
90(1)
Applications
91(1)
Properties of atoms and spin-polarized molecular systems
91(7)
Studies of reactions involving spin-polarized systems
98(8)
Conclusions
106(6)
QSAR-old and new directions
112(19)
Michael C. Hutter
Introduction
112(1)
Correlation: causative or random
113(1)
Descriptors: a never ending story
114(7)
Predictivity, errors and outliers
121(4)
Current and emerging mathematical methods
125(4)
Conclusions
129(2)
Excitations
131(31)
Jan-Ole Joswig
Introduction
131(1)
Methods
132(1)
Density-based methods
133(6)
Wavefunction-based methods
139(2)
Some technical aspects
141(3)
Excitations in various systems
144(1)
Excitations in metal clusters
144(3)
Excitations in semiconductor nanoparticles
147(4)
Excitations in organic and biological systems
151(3)
Identification of structure
154(3)
Dynamics in excited states
157(1)
Conclusions
158(4)
Wavefunction-based ab initio correlation method for metals: application of the incremental scheme to Be, Mg, Zn, Cd, and Hg
162(48)
Elena Voloshina
Beate Paulus
Introduction
162(3)
Method of increments
165(1)
General formalism
165(1)
Modifications for applying the method of increments for metals
166(2)
Properties of the embedding
168(1)
Technical details
169(1)
Influence of the embedding on the correlation energy
169(1)
Small Mg-clusters vs. bulk magnesium
169(5)
Dependence of the correlation energy with the basis set and the size of the embedding cluster: Anomalous behaviour of beryllium
174(3)
Multi-reference character of barium
177(2)
Metallic binding due to correlations: Mercury, zinc, and cadmium
179(1)
Unusual crystal structures
179(1)
Ground-state properties: mean-field results
180(4)
Origin of the cohesion in the solid mercury
184(3)
Lattice structure of mercury: influence of electronic correlation
187(4)
Binding properties of Zn and Cd: explicit treatment of electronic correlations
191(9)
Multiple minima on the energy landscape of elemental zinc
200(3)
Conclusion and outlook
203(7)
Numerical methods in chemistry
210(300)
Theodore E. Simos
A. A new methodology for the development of numerical methods for the numerical solution of the Schrodinger equation
210(1)
Introduction
210(1)
Phase-lag analysis of symmetric multistep methods
211(1)
The new families of numerov-type hybrid methods---construction of the new methods
211(1)
First family of methods
211(5)
Second family of methods
216(4)
Third family of methods
220(7)
Error analysis
227(3)
Stability analysis
230(7)
Numerical example
237(1)
Resonance problem
238(3)
Conclusions
241(2)
B. New trigonometrically fitted six-step symmetric methods for the efficient solution of the Schrodinger equation
243(1)
Basic theory
243(1)
Exponential symmetric multistep methods
243(1)
Stability analysis of symmetric multistep methods
243(1)
Construction of the new trigonometrically fitted multistep methods
244(10)
Analysis of the new methods
254(3)
Numerical example
257(1)
Resonance problem
257(2)
Conclusions
259(1)
Comments on recent bibliography
260(9)
Appendix A
269(4)
Appendix B
273(7)
Appendix C
280(12)
Appendix D
292(23)
Appendix E
315(26)
Appendix F
341(20)
Appendix G
361(11)
Appendix H
372(12)
Appendix I
384(18)
Appendix K
402(34)
Appendix L
436(14)
Appendix M
450(16)
Appendix N
466(15)
Appendix O
481(29)
Nanostructures
510
Michael Springborg
Introduction
510(2)
Model systems
512(6)
Alkali metals
518(4)
Group III elements
522(5)
Group IV elements
527(6)
AB semiconductors
533(6)
Gold
539(9)
Other metals
548(11)
More complex systems
559(3)
Nanostructures on surfaces
562(4)
Nanostructures as junctions
566(3)
Conclusions
569
Prof. Dr. Michael Springborg heads up of the three groups in Physical Chemistry at the University of Saarland where the main activities concentrate on teaching and research. The major part of Prof. Dr. Michael Springborg's research concentrates on the development and application of theoretical methods, including accompanying computer programs, for the determination of materials properties. Quantum theory forms the theoretical foundation for most of our work. The materials of the group's interest range from atoms, via clusters and polymers, to solids. They study their structural, electronic, energetic, and opitcal properties.
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