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Chemistry - Theoretical and Computational Chemistry | Advances in the Theory of Atomic and Molecular Systems

Advances in the Theory of Atomic and Molecular Systems

Dynamics, Spectroscopy, Clusters, and Nanostructures

Piecuch, P., Maruani, J., Delgado-Barrio, G., Wilson, S. (Eds.)

2009, XII, 288 p.

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  • Discusses the most significant advances in the development of quantum methodologies as applied to atomic, molecular, and condensed matter systems
  • Provides a timely update to a spectrum of theoretical and computational chemists and physicists

Quantum mechanics is the fundamental theory of matter on the microscopic scale. Thanks to conceptual advances and progress in computer technology, its application to the study of atomic and molecular systems, which is of relevance to chemistry, physics, biology, and materials science, is a rapidly developing research area. Advances in the Theory of Atomic and Molecular Systems is a two-volume collection of 33 papers that define its leading edge: they present recent theoretical and computational developments that provide new insights into the structure, properties, and behavior of a variety of atomic and molecular systems. These papers are a selection of some of the most out-standing presentations made at the 13th International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XIII), held at Lansing, Michigan, USA, in July 2008. Since the QSCP-XIII workshop was coordinated with the 6th Congress of the International Society for Theoretical Chemical Physics (ISTCP-VI) held at Vancouver, British Columbia, Canada, in July 2008 as well, three of the 33 papers included in the present two volumes have been written by ISTCP-VI participants.

The first volume, with the subtitle Conceptual and Computational Advances in Quantum Chemistry, contains 20 papers divided into six parts. The first part focuses on historical overviews. The remaining five parts, entitled "High-Precision Quantum Chemistry", "Beyond Nonrelativistic Theory: Relativity and QED", "Advances in Wave Function Methods", "Advances in Density Functional Theory", and "Advances in Concepts and Models", focus on electronic structure theory and its foundations. The second volume, with the subtitle Dynamics, Spectroscopy, Clusters, and Nanostructures, contains 13 papers divided into three parts: "Quantum Dynamics and Spectroscopy", "Complexes and Clusters", and "Nanostructures and Complex Systems".

These two volumes together are an invaluable resource to faculty, graduate students, and researchers interested in theoretical and computational chemistry and physics, physical chemistry and chemical physics, molecular spectroscopy, and related areas of science and engineering.

Content Level » Professional/practitioner

Keywords » Chemical Physics - Cross section - cluster - collision - molecule - quantum theory - spectra

Related subjects » Atomic, Molecular, Optical & Plasma Physics - Materials - Physical Chemistry - Quantum Physics - Theoretical and Computational Chemistry

Table of contents 

Preface Part I. Quantum Dynamics and Spectroscopy Quantum Theory in Terms of Cumulant Variables (Yasuteru Shigeta, Hideaki Miyachi, Toru Matsui, Norisuke Yokoyama, and Kimihiko Hirao) Nonclassical Phase Space Jumps and Optimal Spawning (Sandy Yang and Todd J. Martinez) On the Differential Cross Sections in Complex-Forming Atom-Diatom Reactive Collisions (Pedro Bargueño and Tomás González-Lezana) Shared Memory Parallelization of the Multi-Configuration Time-Dependent Hartree Method and Application to the Dynamics and Spectroscopy of the Protonated Water-Dimer (Michael Brill, Oriol Vendrell, and Hans-Dieter Meyer) Structural Properties and Torsional Dynamics of Peroxides and Persulfides (Glauciete S. Maciel, Ana Carla P. Bitencourt, Mirco Ragni, Gaia Grossi, and Vincenzo Aquilanti) Theoretical Spectroscopy of Inner-Shell Electronic Processes and Photochemistry of Fluorescent Molecules (Masahiro Ehara and Hiroshi Nakatsuji) Electron-ß-Nuclear Spectroscopy of Atoms and Molecules and Chemical Bond Effect on the ß-Decay Parameters (Alexander V. Glushkov, Olga Yu. Khetselius, and Ludmila Lovett) Part II. Complexes and Clusters Quantum Chemical Approach to Interatomic Decay Rates in Clusters (V. Averbukh, P. Kolorenc, K. Gokhberg, and L. S. Cederbaum) Spectroscopy of Atoms in Liquid Helium Environment: A Theoretical Perspective (Kaline Coutinho, Sylvio Canuto, Prasanta K. Mukherjee, and Burkhard Fricke) Level-structure and Magnetic Properties from One-Electron Atoms to Clusters with Delocalized Electronic Orbitals: Shell Models for Alkali Trimers (Andreas W. Hauser, Carlo Callegari, and Wolfgang E. Ernst) PartIII. Nanostructures and Complex Systems Influence of the Level of Protonation on the Geometry and the Electronic Structure of Emeraldine Oligomers (Jasmina Petrova, Julia Romanova, Galia Madjarova, Anela Ivanova, Alia Tadjer, and Natalia Gospodinova) Quantum Mechanical Examination of Optical Absorption Spectra of Silver Nanorod Dimers (Jérémy Vincenot and Christine M. Aikens) On the Electronic Spectra of a Molecular Bridge Under Non-Equilibrium Electric Potential Conditions (Alexander Prociuk and Barry D. Dunietz)

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