polyatomic molecules results of ab initio calculations

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Polyatomic Molecules

Author : Robert S. Mulliken
ISBN : 9780323149945
Genre : Science
File Size : 86. 71 MB
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Polyatomic Molecules: Results of Ab Initio Calculations describes the symmetry of polyatomic molecules in ground states. This book contains 12 chapters that also cover the excited and ionized states of these molecules. The opening chapter describes the nature of the various ab initio computational methods. The subsequent four chapters deal with the three-atom systems, differing with respect to the number of hydrogen atoms in the molecules. These chapters also discuss the reaction surfaces of these systems. These topics are followed by discussions on the molecules whose ground states belong to relatively high, little or no symmetry groups. The concluding chapters explore the inorganic and relatively large organic molecules. These chapters also examine the ab initio calculations of molecular compounds and complexes, as well as hydrogen bonding and ion hydration. This text will be of great value to organic and inorganic chemists and physicists.

Magnetic Molecular Materials

Author : D. Gatteschi
ISBN : 9789401132541
Genre : Science
File Size : 62. 48 MB
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One of the major challenges of science in the last few years of the second millennium is learning how to design materials which can fulfill specific tasks. Ambitious as it may be, the possibilities of success are not ne~li~ble provided that all the different expertises merge to overcome the limits of eXIsting disciplines and forming new paradigms science. The NATO Advanced Research Workshop on "Magnetic Molecular Materials" was organized with the above considerations in mind in order to determine which are the most appropriate synthetic strategies, experimental techniques of investigation, and theoretical models which are needed in order to develop new classes of magnetic materials which are based on molecules rather than on metallic or ionic lattices. Why molecules? The answer may be obvious: molecular chemistry in principle fine can tune the structures and the properties of complex aggregates, and nature already provides a large number of molecular aggregates which can perform the most disparate functions. The contributions collected in this book provide a rather complete view of the current research accomplishments of magnetic molecular materials. There are several different synthetic approaches which are followed ranging from purely organic to inorganic materials. Some encouraging successes have already been achieved, even if the critical temperatures below which magnetic order is observed still are in the range requiring liquid helium.

Ab Initio Methods In Quantum Chemistry

Author : K. P. Lawley
ISBN : 9780470143377
Genre : Science
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The Advances in Chemical Physics series provides the chemical physics and physical chemistry fields with a forum for critical, authoritative evaluations of advances in every area of the discipline. Filled with cutting-edge research reported in a cohesive manner not found elsewhere in the literature, each volume of the Advances in Chemical Physics series serves as the perfect supplement to any advanced graduate class devoted to the study of chemical physics.

Higher Excited States Of Polyatomic Molecules

Author : Melvin Robin
ISBN : 9780323152594
Genre : Science
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Higher Excited States of Polyatomic Molecules, Volume I focuses on the spectra in the vacuum-ultraviolet region between 50,000 and 100,000 cm-1. This book explores the higher excitations in molecules beyond 50,000 cm-1. Organized into three chapters, this volume starts with an overview of the excited-state properties of a molecule and the excited-state ionization potential. This book then proceeds with a discussion of the original classification of the properties as well as the types of excitations observed in the vacuum-ultraviolet. Other chapters discuss photoelectron spectroscopy, which is an independent, self-sustaining branch of molecular spectroscopy. This text examines as well the distinction between valence shell and Rydberg excitations. The final chapter deals with several topics, including the saturated molecules that are classified as having all valence electrons, the alkene absorption spectra, and the spectroscopic data on boron compounds. Analytical chemists, photochemists, molecular spectroscopists, and researchers will find this book extremely useful.

Numerical Determination Of The Electronic Structure Of Atoms Diatomic And Polyatomic Molecules

Author : M. Defranceschi
ISBN : 9789400923294
Genre : Science
File Size : 79. 73 MB
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Quantum mechanical calculations in physics, chemistry and biology are widely recognized as useful interpretative and predictive tools. Unfortunately, they are plagued by unfavorable convergence limitations due to the use of finite linear combinations of basis functions. With the current computer technologies, there is a possible way out to the situation by solving numerically the corresponding wave equations. The present interest and need for numerical determination of electronic structure of atoms, diatomic and poly atomic molecules led us to organize a NATO-ARW devoted to these questions. The aim of the meeting was to provide a review of the state of the art about techniques and applications. The organizing committee consisted of Drs. G. Berthier, P. Claverie, M. Defranceschi, J. Delhalle, H.J. Monkhorst and P. Pyykk6. It was a great sorrow for us to be informed in January 88 of the death of Professor P. Claverie who supported so enthusiastically the idea of having such a meeting organized. The NATO Advanced Research Worshop on : " Numerical Determination of the Electronic Structure of Atoms, Diatomic and Poly atomic Molecules" was held at Versailles (France) from April 17th till April 22th, 1988.

Atomic And Molecular Nonlinear Optics Theory Experiment And Computation

Author : G. Maroulis
ISBN : 9781607507420
Genre : Science
File Size : 84. 71 MB
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The papers collected in this volume in honor of the late Stanisław Kielich cover an impressive range of modern subjects in molecular science. These subjects include, among others, the nonlinear optics of molecules, new approaches to the electronic structure of large molecules, the properties of carbon nanotubes, fluorescence polarization spectroscopy, computational studies of systems of fundamental interest to collision-induced spectroscopy, the simulation of fluids, NLO materials, chemical bonding in complex molecules, the NLO properties of functionalized DNA and the magnetic properties of molecular assemblies. Written by eminent specialists, the papers should offer valuable guidance to a wide community of graduate students and researchers.

Shock Waves

Author : Klaus Hannemann
ISBN : 9783540851813
Genre : Science
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The 26th International Symposium on Shock Waves in Göttingen, Germany was jointly organised by the German Aerospace Centre DLR and the French-German Research Institute of Saint Louis ISL. The year 2007 marked the 50th anniversary of the Symposium, which first took place in 1957 in Boston and has since become an internationally acclaimed series of meetings for the wider Shock Wave Community. The ISSW26 focused on the following areas: Shock Propagation and Reflection, Detonation and Combustion, Hypersonic Flow, Shock Boundary Layer Interaction, Numerical Methods, Medical, Biological and Industrial Applications, Richtmyer Meshkov Instability, Blast Waves, Chemically Reacting Flows, Diagnostics, Facilities, Flow Visualisation, Ignition, Impact and Compaction, Multiphase Flow, Nozzles Flows, Plasmas and Propulsion. The two Volumes contain the papers presented at the symposium and serve as a reference for the participants of the ISSW 26 and individuals interested in these fields.

Potential Energy Surfaces

Author : David Michael Hirst
ISBN : UOM:39015016000195
Genre : Science
File Size : 43. 18 MB
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Nonlinear Hamiltonian Mechanics Applied To Molecular Dynamics

Author : Stavros C. Farantos
ISBN : 9783319099880
Genre : Science
File Size : 67. 72 MB
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This brief presents numerical methods for describing and calculating invariant phase space structures, as well as solving the classical and quantum equations of motion for polyatomic molecules. Examples covered include simple model systems to realistic cases of molecules spectroscopically studied. Vibrationally excited and reacting molecules are nonlinear dynamical systems, and thus, nonlinear mechanics is the proper theory to elucidate molecular dynamics by investigating invariant structures in phase space. Intramolecular energy transfer, and the breaking and forming of a chemical bond have now found a rigorous explanation by studying phase space structures.

Theoretical Models Of Chemical Bonding

Author : Zvonimir B. Maksic
ISBN : 9783642581793
Genre : Science
File Size : 66. 99 MB
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The renowned theoretical physicist Victor F. Weisskopf rightly pointed out that a real understanding of natural phenomena implies a clear distinction between the essential and the peripheral. Only when we reach such an understanding - that is to say when we are able to separate the relevant from the irrelevant, will the phenomena no longer appear complex, but intelectually transparent. This statement, which is generally valid, reflects the very essence ofmodelling in the quantum theory of matter, on the molecular level in particular. Indeed, without theoretical models one would be swamped by too many details embodied in intricate accurate molecular wavefunctions. Further, physically justified simplificqtions enable studies of the otherwise intractable systems and/or phenomena. Finally, a lack of appropriate models would leave myriads of raw experimental data totally unrelated and incomprehensible. The present series ofbooks dwells on the most important models of chemical bonding and on the variety of its manifestations. In this volume the electronic structure and properties of molecules are considered in depth. Particular attention is focused on the nature of intramolecular interactions which in turn are revealed by various types ofmolecular spectroscopy. Emphasis is put on the conceptual and interpretive aspects of the theory in line with the general philosophy adopted in the series.

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