Showing papers in "Advances in Chemical Physics in 2007"
1,209 citations
TL;DR: In this article, the authors proposed a model for medium reorganization and donor-acceptor coupling for long-range and multicenter Electron Transfer in the gas phase.
Abstract: Electron Transfer Past and Future (R Marcus) Electron Transfer Reactions in Solution: A Historical Perspective (N Sutin) Electron Transfer--From Isolated Molecules to Biomolecules (M Bixon & J Jortner) Charge Transfer in Bichromophoric Molecules in the Gas Phase (D Levy) Long--Range Charge Separation in Solvent--Free Donor--Bridge--Acceptor Systems (B Wegewijs & J Verhoeven) Electron Transfer and Charge Separation in Clusters (C Dessent, et al) Control of Electron Transfer Kinetics: Models for Medium Reorganization and Donor--Acceptor Coupling (M Newton) Theories of Structure--Function Relationships for Bridge--Mediated Electron Transfer Reactions (S Skourtis & D Beratan) Fluctuations and Coherence in Long--Range and Multicenter Electron Transfer (G Iversen, et al) Lanczos Algorithm for Electron Transfer Rates in Solvents with Complex Spectral Densities (A Okada, et al) Spectroscopic Determination of Electron Transfer Barriers and Rate Constants (K Omberg, et al) Photoinduced Electron Transfer Within Donor--Spacer--Acceptor Molecular Assemblies Studied by Time--Resolved Microwave Conductivity (J Warman, et al) From Close Contact to Long--Range Intramolecular Electron Transfer (J Verhoeven) Photoinduced Electron Transfers Through sigma Bonds in Solution (N--C Yang, et al) Indexes
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TL;DR: In this article, the constant dielectrique and permittivite des molecules a l'etat liquide are discussed, as well as the permittivity of the molecules.
Abstract: Revue des etudes sur la constante dielectrique et la permittivite des molecules a l'etat liquide. Etudes theoriques
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TL;DR: Mise au point. Rappel des equations fondamentales et des conditions d'etude as mentioned in this paper, and mise-au-point of a modele basique.
Abstract: Mise au point. Rappel des equations fondamentales et des conditions d'etude. Donnees sur le modele de l'ion ponctuel et la theorie de Gouy-Chapman, sur les theories de la double couche pour les electrolytes modeles primitifs, sur la comparaison de la theorie avec des simulations dans le cas des electrolytes symetriques et enfin sur la mise au point d'un modele basique
TL;DR: In recent years there has been an increasing use of laser spectroscopic and other techniques to investigate unimolecular dissociations of molecules, both to initiate a dissociation and to measure the formation of the individual quantum states of the immediate reaction products.
Abstract: In recent years there has been an increasing use of laser spectroscopic and other techniques to investigate unimolecular dissociations of molecules, both to initiate a dissociation and to measure the formation of the individual
quantum states of the immediate reaction products. This chapter is concerned with a description of statistical theories used to calculate the rates of such dissociations, for example, of a molecule AB, AB → A + B, and to calculate the distribution of the quantum states of the fragments A and B.
TL;DR: The MC-SCF as mentioned in this paper is an extension of Newton-Raphson's Fonction Iterative Iterative de Newton Raphson (FONTE) algorithm.
Abstract: Mise au point. Optimisation MC-SCF a l'aide d'operateurs unitaires exponentiels. Fonction iterative de Newton-Raphson. Caracterisation d'un etat MC-SCF. Approches hessiennes generalisees et fixes
TL;DR: The full configuration interaction (FCI) wave functions have been applied to a wide range of chemical and physical problems, such as the prediction of energy differences to chemical accuracy as mentioned in this paper, but the computational resources required to achieve such accuracy are very large, and it is not straightforward to demonstrate that an apparently accurate result in terms of agreement with experiment does not result from a cancellation of errors.
Abstract: An important goal of quantum chemical calculations is to provide an understanding of chemical bonding and molecular electronic structure. A second goal, the prediction of energy differences to chemical accuracy, has been much harder to attain. First, the computational resources required to achieve such accuracy are very large, and second, it is not straightforward to demonstrate that an apparently accurate result, in terms of agreement with experiment, does not result from a cancellation of errors. Recent advances in electronic structure methodology, coupled with the power of vector supercomputers, have made it possible to solve a number of electronic structure problems exactly using the full configuration interaction (FCI) method within a subspace of the complete Hilbert space. These exact results can be used to benchmark approximate techniques that are applicable to a wider range of chemical and physical problems. The methodology of many-electron quantum chemistry is reviewed. Methods are considered in detail for performing FCI calculations. The application of FCI methods to several three-electron problems in molecular physics are discussed. A number of benchmark applications of FCI wave functions are described. Atomic basis sets and the development of improved methods for handling very large basis sets are discussed: these are then applied to a number of chemical and spectroscopic problems; to transition metals; and to problems involving potential energy surfaces. Although the experiences described give considerable grounds for optimism about the general ability to perform accurate calculations, there are several problems that have proved less tractable, at least with current computer resources, and these and possible solutions are discussed.