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Advances in the Theory of Quantum Systems in Chemistry and Physics
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Part I Fundamental Theory 1 Time Asymmetry and the Evolution of Physical Laws . . . . . . . . . . . . . . . . . 3 Erkki J. Br¨andas Part II Model Atoms 2 Spatially-Dependent-Mass Schr¨odinger Equations with Morse Oscillator Eigenvalues: Isospectral Potentials and Factorization Operators . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 37 G. Ovando, J.J. Pe˜na, and J. Morales 3 Relativistic Theory of CooperativeMuon – γ-Nuclear Processes: NegativeMuon Capture and Metastable Nucleus Discharge . . . . . . . . . . 51 Alexander V. Glushkov, Olga Yu. Khetselius, and Andrey A. Svinarenko Part III Atoms and Molecules with Exponential-Type Orbitals 4 Two-Range Addition Theorem for Coulomb Sturmians . . . . . . . . . . . . . . . 71 Daniel H. Gebremedhin and Charles A. Weatherford 5 Why Specific ETOs are Advantageous for NMR and Molecular Interactions .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 83 Philip E. Hoggan and Ahmed Boufergu`ene 6 Progress in Hylleraas-CI Calculations on Boron. . . . . . . . . . . . . . . . . . . . . . . . 103 Mar´ıa Bel´en Ruiz 7 Structural and Electronic Properties of Po under Hydrostatic Pressure . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 119 A. Rubio-Ponce, J. Morales, and D. Olgu´ın xix xx Contents 8 Complexity Analysis of the Hydrogenic Spectrum in Strong Fields . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 129 R. Gonz´alez-F´erez, J.S. Dehesa, and K.D. Sen Part IV Density-Oriented Methods 9 Atomic Density Functions: Atomic Physics Calculations Analyzed with Methods from Quantum Chemistry . . . . . . . . . . . . . . . . . . . . 139 Alex Borgoo, Michel R. Godefroid, and Paul Geerlings 10 Understanding Maximum Probability Domains with Simple Models. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 173 Osvaldo Mafra Lopes Jr., Benoˆıt Bra¨ıda, Mauro Caus`a, and Andreas Savin 11 Density Scaling for Excited States . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 185 A´ . Nagy 12 Finite Element Method in Density Functional Theory Electronic Structure Calculations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 199 Jirˇ´ı Vacka´rˇ, Ondrˇej Cˇ ert´ık, Robert Cimrman, Matya´sˇ Nova´k, Ondˇrej ˇSipr, and Jiˇr´ı Pleˇsek 13 Shifts in Excitation Energies Induced by Hydrogen Bonding: A Comparison of the Embedding and Supermolecular Time-Dependent Density Functional Theory Calculations with the Equation-of-Motion Coupled-Cluster Results . . . . . . . . . . . . . . . . 219 Georgios Fradelos, Jesse J. Lutz, Tomasz A. Wesołowski, Piotr Piecuch, and Marta Włoch 14 Multiparticle Distribution of Fermi Gas System in Any Dimension . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 249 Shigenori Tanaka Part V Dynamics and Quantum Monte-CarloMethodology 15 Hierarchical Effective-Mode Approach for Extended Molecular Systems. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 269 Rocco Martinazzo, Keith H. Hughes, and Irene Burghardt 16 Short-Time Dynamics Through Conical Intersections in Macrosystems: Quadratic Coupling Extension . . . . . . . . . . . . . . . . . . . . . . 285 G´abor J. Hal´asz, Attila Papp, Etienne Gindensperger, Horst K¨oppel, and ´Agnes Vib´ok 17 TheoreticalMethods for Nonadiabatic Dynamics “on the fly” in Complex Systems and its Control by Laser Fields . . . . . . . . . . . . . . . . . . . 299 Roland Mitri´c, Jens Petersen, Ute Werner, and Vlasta Bonaˇci´c-Kouteck´y Contents xxi 18 A Survey on Reptation Quantum Monte Carlo . . . . . . . . . . . . . . . . . . . . . . . . . 327 Wai Kong Yuen and Stuart M. Rothstein 19 Quantum Monte Carlo Calculations of Electronic Excitation Energies: The Case of the Singlet n→π ∗ (CO) Transition in Acrolein . . . . . 343 Julien Toulouse, Michel Caffarel, Peter Reinhardt, Philip E. Hoggan, and C.J. Umrigar Part VI Structure and Reactivity 20 Analysis of the Charge Transfer Mechanism in Ion-Molecule Collisions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 355 E. Rozsa´lyi, E. Bene, G.J. Hala´sz, A´ . Vibo´k, and M.C. Bacchus-Montabonel 21 Recombination by Electron Capture in the Interstellar Medium . . . . . 369 M.C. Bacchus-Montabonel and D. Talbi 22 Systematic Exploration of Chemical Structures and Reaction Pathways on the Quantum Chemical Potential Energy Surface by Means of the Anharmonic Downward Distortion Following Method . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 381 Koichi Ohno and Yuto Osada 23 Neutral Hydrolysis of Methyl Formate from Ab initio Potentials and Molecular Dynamics Simulation. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 395 S. Tolosa Arroyo, A. Hidalgo Garcia, and J.A. Sans´on Mart´ın 24 Radial Coupling and Adiabatic Correction for the LiRb Molecule . . . 405 I. Jendoubi, H. Berriche, H. Ben Ouada, and F.X. Gadea Part VII Complex Systems, Solids, Biophysics 25 Theoretical Studies on Metal-Containing Artificial DNA Bases. . . . . . . 433 Toru Matsui, Hideaki Miyachi, and Yasuteru Shigeta 26 Systematic Derivation and Testing of AMBER Force Field Parameters for Fatty Ethers from Quantum Mechanical Calculations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 461 M. Velinova, Y. Tsoneva, Ph. Shushkov, A. Ivanova, and A. Tadjer 27 Anti-adiabatic State: Ground Electronic State of Superconductors .. 481 Pavol Baˇnack´y 28 Centre-of-Mass Separation in Quantum Mechanics: Implications for the Many-Body Treatment in Quantum Chemistry and Solid State Physics . . . . . . . . . . . . . . . . . . . . . . . . 511 Michal Svrˇcek xxii Contents 29 Delocalization Effects in Pristine and Oxidized Graphene Substrates . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 553 Dmitry Yu. Zubarev, Xiaoqing You, Michael Frenklach, and William A. Lester, Jr. 30 20-Nanogold Au20(Td) and Low-Energy Hollow Cages: Void Reactivity .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 571 E.S. Kryachko and F. Remacle 31 A Theoretical Study of Complexes of Crown Ethers with Substituted Ammonium Cations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 599 Demeter Tzeli, Ioannis D. Petsalakis, and Giannoula Theodorakopoulos 32 A Review of Bonding in Dendrimers and Nano-Tubes . . . . . . . . . . . . . . . . . 611 M.A. Whitehead, Ashok Kakkar, Theo van de Ven, Rami Hourani, Elizabeth Ladd, Ye Tian, and Tom Lazzara Index . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 625 |
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