Advanced Topics in Theoretical Chemical Physics

ISBN-13: 9789048164011 / Angielski / Miękka / 2011 / 521 str.

J. Maruani; Roland Lefebvre; Erkki J. Brandas

Opis

Advanced Topics in Theoretical Chemical Physics is a collection of 20 selected papers from the scientific presentations of the Fourth Congress of the International Society for Theoretical Chemical Physics (ISTCP) held at Marly-le-Roi, France, in July 2002. Advanced Topics in Theoretical Chemical Physics encompasses a broad spectrum in which scientists place special emphasis on theoretical methods in chemistry and physics. The chapters in the book are divided into five sections: I: Advances Chemical ThermodynamicsII: Electronic Structure of Molecular SystemsIII: Molecular Interaction and DynamicsIV: Condensed MatterV: Playing with Numbers
This book is an invaluable resource for all academics and researchers interested in theoretical, quantum or statistical, chemical physics or physical chemistry. It presents a selection of some of the most advanced methods, results and insights in this exciting area.

Spis treści

Preface.- Foreword; P.- G. de Gennes,- Obituary: Yves G. Smeyers (1931-2003).
Part I: Advanced Chemical Thermodynamics.
Dynamical roots of time symmetry breaking (I. Prigogine).- Non-Markovian quantum dissipation in the presence of external fields (RuiXue Xu, Yan Mo, Ping Gui, Sheng-Hsien Lin, YiJing Yan).- Is the labyrinthine instability a first-order transition? (J. Richardi, M.P. Pileni).
Part II: Electronic Structure of Molecular Systems.
Electronic structure of atoms, molecules, and clusters: Hartree-Fock and beyond (N.H. March).- Brillouin-Wigner expansions in quantum chemistry: Bloch-like and Lippmann-Schwinger-like equations (S. Wilson, I. Hubac, P. Mach, J. Pittner, P. Cársky).- New alternatives for electronic structure calculations: Renormalized, extended, and generalized coupled-cluster theories (P. Piecuch, K. Kowalski, Peng-Dong Fan, I.S.O. Pimienta).- Physical principles of constructing hybrid QM/MM procedures (A.L. Tchougréeff, A.M. Tokmachev).- What is Resonance? (M.A. Chaer Nascimento, A.U. Horta Barbosa).
Part III: Molecular Interactions and Dynamics.
Modeling quantum resonances: I. Dynamics of interacting resonances (I. Paidorová, P. Durand).- Modeling quantum resonances: II. Overview of collision theory (P. Durand, I. Paidorová).- Non-Hermitian quantum mechanics: Theory and experiments not amenable to conventional QM (E. Narevicius, N. Moiseyev).- Non-adiabatic molecular dynamics: Quantum solvent effects (O.V. Prezhdo, C. Brooksby).- Search for isotope effects in DeltaJ = 1 staggering patterns of diatomic molecules (A.I. Kuleff, J. Maruani, P.P. Raychev).- Theoretical studies of heterogeneous reactions important in atmospheric ozone depletion (R. Bianco, A. Al-Halabi, J.T. Hynes).
Part IV: Condensed Matter.
Spectra of foreign atoms in liquid helium: Current theoretical understanding (B. Saha, P.K. Mukherjee, J. Karwowski).- Deformed harmonic oscillators for metal clusters and Balian-Bloch theory (D. Bonatsos, D. Lenis, P.P. Raychev, P.A. Terziev).- Disorder effects and energy relaxation in quantum systems: One-dimensional Frenkel excitons in molecular aggregates (J.-P. Lemaistre).- Fractal properties of polymers on lattices (B. Borštnik).
Part V: Playing with Numbers.
A Pythagorean approach to problems of periodicity in chemical and nuclear physics (D. Weise).- Science and Music: from the music of the depths to the music of the spheres (J. Maruani, R. Lefebvre, M. Rantanen).- Index.