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E-grāmata: Frontiers in Quantum Methods and Applications in Chemistry and Physics: Selected Proceedings of QSCP-XVIII (Paraty, Brazil, December, 2013)

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Frontiers in Quantum Methods and Applications in Chemistry and Physics: Selected Proceedings of QSCP-XVIII (Paraty, Brazil, December, 2013)Palielināt
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This edited, multi-author volume contains 14 selected, peer–reviewed contributions based on the presentations given at the 18th International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP XVIII), held at Casa da Cultura de Paraty, Rio de Janeiro, Brazil, in December 2013. It is divided into several sections written by leaders in the respective fields of quantum methodology applied to atomic molecular, and condensed matter systems, each containing the most relevant material based on related topics . Recent advances and state-of-the-art developments in the quantum theory of atomic, molecular, and condensed matter systems (including bio and nano structures) are presented.
Part I Quantum Methodology
The Importance of Orbital Analysis
3(26)
Rebecca Weber
George Schoendorff
Angela K. Wilson
1 Introduction
3(4)
2 Computational Methods
7(1)
3 Results and Discussion
8(18)
3.1 Main Group Diatomics
9(3)
3.2 S-Block Diatomics
12(2)
3.3 Transition Metal Diatomics
14(12)
4 Conclusion
26(3)
References
27(2)
A General Geometric Representation of Sphere-Sphere Interactions
29(8)
Ho-Kei Chan
Eric B. Lindgren
Anthony J. Stace
Elena Bichoutskaia
1 Introduction
29(2)
2 Introduction to the Bispherical Coordinate System
31(1)
3 Derivation of the Scaled Surface-to-Surface Separation
32(3)
4 Graphical Representation of the Scaled Surface-to-Surface Separation
35(1)
5 Conclusions
36(1)
References
36(1)
Understanding the Electronic Structure Properties of Bare Silver Clusters as Models for Plasmonic Excitation
37(18)
Lindsey R. Madison
Mark A. Ratner
George C. Schatz
1 Introduction
38(2)
2 Methods
40(3)
2.1 RT-TDDFT
40(2)
2.2 FD-TDDFT
42(1)
3 Results and Discussion
43(5)
3.1 Comparison of RT-TDDFT and FD-TDDFT
43(5)
4 Insights into Hot Electron Properties
48(2)
5 Conclusions
50(5)
References
51(4)
Part II Structure and Properties
Optimized Perturbation Theory for Calculating the Hyperfine Line Shift and Broadening of Heavy Atoms in a Buffer Gas
55(22)
Olga Yu. Khetselius
1 Introduction
55(3)
2 Optimized Atomic Perturbation Theory and Advanced Kinetic Theory of Spectral Lines
58(4)
3 Relativistic Many-Body Perturbation Theory with the Kohn-Sham Zeroth Approximation and the Dirac-Sturm Method
62(5)
3.1 Relativistic Many-Body Perturbation Theory with the Kohn-Sham Zeroth Approximation
62(3)
3.2 The Dirac-Sturm Approach
65(2)
4 Shift and Broadening of Hyperfine Spectral Lines for Multielectron Atoms in an Atmosphere of a Buffer Gas
67(6)
4.1 Shift and Broadening of the Thallium and Ytterbium Hyperfine Lines in an Atmosphere of the Inert Gas
67(4)
4.2 Shift and Broadening of the Alkali Atom Hyperfine Lines in an Atmosphere of the Inert Gas
71(2)
5 Conclusion
73(4)
References
74(3)
Proton Quantum Confinement on Symmetric Dimers of Ammonia and Lower Amine Homologs
77(14)
Jake A. Tan
Jheng-Wei Li
Jer-Lai Kuo
1 Introduction
77(2)
2 Calculation Methods
79(5)
2.1 Density Functional Methods
80(1)
2.2 Ab Initio Path Integral Molecular Dynamics (PDVID)
81(2)
2.3 Vibrational Hamiltonian at Reduced Dimensions
83(1)
3 Results and Discussion
84(4)
3.1 An Intuitive Trend Based on a Static Picture
84(2)
3.2 A Counter Intuitive Trend Arose from Quantum Nature
86(1)
3.3 Possible Experimental Observables
87(1)
4 Conclusion
88(3)
References
89(2)
Ab-initio and DFT Study of the Muchimangin-B Molecule
91(24)
Liliana Mammino
Mireille K. Bilonda
Tendamudzimu Tshiwawa
1 Introduction
92(1)
2 Computational Details
92(3)
3 Results
95(18)
3.1 Results in Vacuo
95(12)
3.2 Results in Solution
107(3)
3.3 Adducts with Explicit Water Molecules
110(3)
4 Discussion and Conclusions
113(2)
References
113(2)
Molecular Dynamics Analysis of FAAH Complexed with Anandamide
115(20)
Sergio F. Sousa
Joao T.S. Coimbra
Pedro A. Fernandes
Tiziana Marino
Maria J. Ramos
Nino Russo
1 Introduction
116(1)
2 Methodology
117(1)
3 Results and Discussion
118(8)
3.1 Root Mean Square Deviation (RMSD) Analysis
119(1)
3.2 Root Mean Square Fluctuation (RMSF) Analysis
119(2)
3.3 SASA Analysis
121(5)
4 Conclusions
126(9)
References
127(8)
Part III Molecular Dynamics
Intense Field Molecular Photodissociation: The Adiabatic Views
135(12)
R. Lefebvre
1 Introduction
135(1)
2 The Time-Dependent Wave-Equation
136(1)
3 The Instantaneous Solutions
137(2)
4 The Quasi-Adiabatic Solutions
139(5)
5 The Solution of the Time-Dependent Schrodinger Equation
144(1)
6 Conclusion
145(2)
References
145(2)
Photoionization Spectra and Ionization Potentials of Energetic Molecules
147(12)
Itamar Borges Jr.
Elmar Uhl
1 Introduction
147(2)
2 Methods
149(2)
3 Results and Discussion
151(5)
3.1 Nitromethane
151(3)
3.2 The Photoionization Spectra of the Four Molecules
154(2)
4 Conclusion
156(3)
References
156(3)
Theoretical Study of Coherent π-Electron Rotations in a Nonplanar Chiral Aromatic Molecule Induced by Ultrafast Linearly Polarized UV Pulses
159(18)
H. Mineo
Y. Fujimura
1 Introduction
160(1)
2 Coherent π-Electron Angular Momentum and Current
161(4)
2.1 Equations of Motion for π-Electrons in a Pulsed Laser Field
161(1)
2.2 Coherent Electric Angular Momentum and Current for a Chiral Aromatic Molecule with Two Aromatic Rings
162(3)
3 Results and Discussion
165(9)
3.1 Geometry and Excited States of (P)-2,2'-Biphenol
165(1)
3.2 Creation of Coherent Two Electronic Excited States by the Linearly Polarized UV Laser Pulses
166(1)
3.3 Four Initial Directional Patterns of Ring Currents and Angular Momentum
167(1)
3.4 Time Evolution of Coherent Ring Currents
167(3)
3.5 Time Dependent Angular Momentum for Three Types of Electron Coherence
170(1)
3.6 Design of Ultrafast Multi-dimensional Quantum Switching
170(2)
3.7 Coherent π-Electron Rotations in Aromatic Chain Molecules
172(2)
4 Summary and Conclusion
174(3)
References
175(2)
Full Quantum Calculations of the Diffusion Rate of Adsorbates
177(20)
Thiago Firmino
Roberto Marquardt
Fabien Gatti
David Zanuttini
Wei Dong
1 Introduction
177(2)
2 Theory and Methods
179(4)
2.1 Dynamical Structure Factor
179(1)
2.2 Models
180(1)
2.3 Quantum Dynamics
181(2)
3 Results
183(8)
3.1 CO/Cu(100) System
183(6)
3.2 H/Pd(111) System
189(2)
4 Conclusions
191(6)
References
192(5)
Part IV Fundamental Theory
Relativistic Quantum Chemistry: An Advanced Approach to the Construction of the Green Function of the Dirac Equation with Complex Energy and Mean-Field Nuclear Potential
197(22)
A.V. Glushkov
A.A. Svinarenko
O. Yu. Khetselius
V.V. Buyadzhi
T.A. Florko
A.N. Shakhman
1 Introduction
198(3)
2 Dirac Equation with Complex Energy: Fundamental Solutions
201(2)
3 Non-Singular Nuclear Potential of the Dirac Equation: Relativistic Mean-Field and Fermi Models
203(4)
4 Construction of the Optimal One-Quasi-Electron Representation
207(2)
5 Procedure for Determination of the Second Fundamental Solution of the Dirac Equation and Anti-Wronscian
209(2)
6 General Scheme of Calculation for a Three-Electron System
211(1)
7 Calculation Results for Self-Energy Shifts to Atomic Level Energies: Li-like Ions
212(7)
References
214(5)
Spacetime-Based Foundation of Quantum Mechanics and General Relativity
219(28)
John A. Macken
1 Introduction
219(1)
2 Zero Point Energy and the Spacetime Field
220(5)
3 Spacetime Model of a Fundamental Particle
225(1)
4 Testing of the Particle Model
226(12)
4.1 Energy and Angular Momentum Test
226(1)
4.2 Curved Spacetime Test
227(3)
4.3 Gravitational and Electrostatic Force Test
230(1)
4.4 Unification of Forces
231(4)
4.5 Point Particle Test
235(2)
4.6 Inertia Test
237(1)
5 Charge, Electric Fields and Black Holes
238(5)
6 Summary and Conclusion
243(4)
References
244(3)
A Zero Energy Universe Scenario: From Unstable Chemical States to Biological Evolution and Cosmological Order
247(38)
Erkki J. Brandas
1 Introduction
247(3)
2 Conjugate Variables and Einstein's Law of Special Relativity
250(2)
3 Einstein's Laws of General Relativity and the Schwarzschild Gauge
252(2)
4 Godel's Theorem and the Law of Self-Reference
254(5)
5 Non-Hermitian Quantum Mechanics
259(2)
6 Statistical Mechanics far from Equilibrium---Off-Diagonal Long-Range Order
261(3)
7 The Liouville Equation and the Prigogine Energy Operator
264(3)
8 Free Energy Configurations and the Correlated Dissipative Ensemble, CDE
267(3)
9 The CDE as a Spatio-Temporal Mnemonic Configuration, STEM
270(3)
10 The Poisson Distribution and its Implication for STEM
273(2)
11 Memory and Communication on Channel SELF
275(3)
12 Conclusion
278(7)
References
282(3)
Index 285
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