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Advanced Molecular Dynamics and Chemical Kinetics
A comprehensive, in-depth presentation of theoretical underpinnings and mathematical techniques This is the first book of its kind to combine all the theories of molecular reaction dynamics and chemical kinetics in a single source. It provides a sophisticated treatment of the material that functions both as a professional reference and a high-level text for PhD and postdoctoral researchers. Advanced Molecular Dynamics and Chemical Kinetics offers exceptional, in-depth coverage and includes a complete discussion of the theoretical as well as mathematical presentation of techniques. It features relevant exercises as well as comprehensive coverage of: * Second Quantization * Semiclassical Theor...
Dynamics of Molecule Surface Interaction
Anliegen dieses Buches ist es, die Oberflächenchemie vom molekularen Standpunkt aus zu erklären. Hilfreich ist der interdisziplinäre Ansatz, der sowohl chemische als auch physikalische Aspekte einbezieht. Elektronische und Schwingungsfreiheitsgrade der Substratmoleküle werden exakt beschrieben; die Ausführungen zur Wechselwirkung in der Gasphase sind mit aktuellen theoretischen Methoden unterlegt. (04/00)
Status and Future Developments in the Study of Transport Properties
This volume contains the fourteen papers presented at the NATO-sponsored Ad vanced Research Workshop on the 'Status and Future Developments in the Study of Transport Properties' held in Porto Carras, Halkidiki, Greece from May 29 to May 31, 1991. The Workshop was organised to provide a forum for the discussion among prac titioners of the state-of-the-art in the treatment of the macroscopic, non-equilibrium properties of gases. The macroscopic quantities considered all arise as a result of the pairwise interactions of molecules in states perturbed from an equilibrium, Maxwellian distribution. The non-equilibrium properties of gases have been studied in detail for well over a century following...
Methods in Reaction Dynamics
Methods in Reaction Dynamics is a collection of lectures given at the 1999 Mariapfarr Workshop in Theoretical Chemistry. Arranged as a series of detailed reviews, it provides an overview of quantum mechanical techniques used to describe and simulate the dynamics and kinetics of elementary chemical reactions. The volume provides in-depth discussions of selected topics in Theoretical Chemistry, such as quantum methods in theoretical and computational reaction dynamics and kinetics; time-dependent, time-independent and mixed quantum-classical techniques. Some of the topics have not been reviewed before in detail.
Advances in Quantum Chemistry
Approx.500 pagesApprox.500 pages
Hyperspherical Harmonics
where d 3 3)2 ( L x - -- i3x j3x j i i>j Thus the Gegenbauer polynomials play a role in the theory of hyper spherical harmonics which is analogous to the role played by Legendre polynomials in the familiar theory of 3-dimensional spherical harmonics; and when d = 3, the Gegenbauer polynomials reduce to Legendre polynomials. The familiar sum rule, in 'lrlhich a sum of spherical harmonics is expressed as a Legendre polynomial, also has a d-dimensional generalization, in which a sum of hyper spherical harmonics is expressed as a Gegenbauer polynomial (equation (3-27»: The hyper spherical harmonics which appear in this sum rule are eigenfunctions of the generalized angular monentum 2 operator A...
Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules
The need for accurate computational procedures to evaluate detailed properties of gas phase chemical reactions is evident when one considers the wealth of information provided by laser, molecular beam and fast How experiments. By stressing ordinary scalar computers to their limiting performance quantum chemistry codes can already provide sufficiently accurate estimates of the stability of several small molecules and of the reactivity of a few elementary processes. However, the accurate characterization of a reactive process, even for small systems, is so demanding in terms of computer resources to make the use of supercomputers having vector and parallel features unavoidable. Sometimes to ta...
80 Years of Zentralblatt MATH
Founded in 1931 by Otto Neugebauer as the printed documentation service “Zentralblatt für Mathematik und ihre Grenzgebiete”, Zentralblatt MATH (ZBMATH) celebrates its 80th anniversary in 2011. Today it is the most comprehensive and active reference database in pure and applied mathematics worldwide. Many prominent mathematicians have been involved in this service as reviewers or editors and have, like all mathematicians, left their footprints in ZBMATH, in a long list of entries describing all of their research publications in mathematics. This book provides one review from each of the 80 years of ZBMATH. Names like Courant, Kolmogorov, Hardy, Hirzebruch, Faltings and many others can be found here. In addition to the original reviews, the book offers the authors' profiles indicating their co-authors, their favorite journals and the time span of their publication activities. In addition to this, a generously illustrated essay by Silke Göbel describes the history of ZBMATH.
Nonequilibrium Processes in Partially Ionized Gases
The NATO . Advanced Research Insti tute on Nonequilibrium Processes in Partially Ionized Gases was held at Acquafredda di Maratea during 4-17 June 1989. The Institute considered the interconnections between scattering and transport theories and modeling of nonequilibrium systems generated by electrical discharges, emphasizing the importance of microscopic processes in affecting the bulk properties of plasmas. The book tries to reproduce these lines. In particular several contributions describe scattering cross sections involving electrons interacting with atoms and molecules in both ground and excited states (from theoretical and experimental point of view), of energy transfer processes as w...
Molecular Astrophysics
and In the IAU Symposium of 1979 devoted to interstellar molecules [8]. Excellent relevant monographs [ 9. 10] . related timely proceedings [ 11] . and recently published elementary textbooks [12. 13] further help to define the pedagogical scope of molecular astrophysics. A significant financial investment has been made in the establishment of ground- and satellite-based observationai facilities for molecuiar astrophysical studies. In the coming years. a wealth of experimental data is bound to accumulate. in which connection close interactions between observers. astrophysical modeliers. and molecular physicists and chemists can play a helpful role in analysis and interpretation. In view of t...
