Titlebook: Quantum Systems in Chemistry and Physics. Trends in Methods and Applications; Roy McWeeny,Jean Maruani,Stephen Wilson Book 1997 Springer S

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The Characteristic (Crossover) Temperature in the Theory of Thermally Activated Tunneling Processesinitions of this concept are discussed. The analysis reveals the various aspects of the characteristic temperature and its derivatives in electron emission theory and reaction rate theory, including the proper dynamic and the stochastic approaches to the latter theory.

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An Improved Method of Relaxation Rate Calculation in Double-Well Potential Systems equation. Depending on the temperature, the relaxation behavior of these systems is either quantum-mechanical or classical. The quantum-mechanical behavior is quite similar to that of two-level systems for which the tunneling model has been developed. On the other hand, the reaction rate method has

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Metastasis

Effect of the Vibrational/Rotational Energy Partitioning on the Energy Transfer in Atom—Triatomic Morgy transfer is studied for a model atomtriatomic molecule system. We considered the collisions of thermal bath Ar atoms with SO. molecules, and used the trajectory calculations for determining the energy transfer for three different samplings of initial conditions of the molecule. The first samplin

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ALTER

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Energy Estimates for Local Chemical Processes in Condensed Matterdopted is based on a partition of the system into a local and an external region: it is assumed that all important changes in the electronic structure and nuclear configuration related with the process considered take place in the local region, while the solution for the unperturbed host system can

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Theoretical Study of the TiO2 and MgO Surface Acidity and the Adsorption of Acids and Bases or dissociative. This depends on their acid and basic properties in the gas phase. For the molecular adsorption, the molecules are adsorbed as bases on Ti(+IV) sites, the adsorption energies correlate with the proton affinities. The dissociations on the surface correlate with the gas phase cleavage

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Optical Spectra of High-Temperature Superconductorsasis is laid on experiments involving single crystals and good textured ceramic samples. Data have been collected on chemically doped samples, as well as on samples in which carriers are created by photodoping. One of the most remarkable consequences is the observation of a photoinduced superconduct

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Multireference Brillouin—Wigner Coupled-Cluster Theory: Hilbert Space Approache Hilbert space approach. We present two computational strategies, namely the ‘multi-root’ as well as ‘single-root’ formulations of the multireference Brillouin—Wigner coupled-cluster (MR BWCC) theory and we discuss their relations to existing multireference coupled-cluster (MR CC) theories. We show