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Titlebook: Localization and Delocalization in Quantum Chemistry; Ionized and Excited Odilon Chalvet,Raymond Daudel,Jean Paul Malrieu Book 1976 D. Rei

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书目名称Localization and Delocalization in Quantum Chemistry
副标题Ionized and Excited
编辑Odilon Chalvet,Raymond Daudel,Jean Paul Malrieu
视频video
丛书名称Localization and Delocalization in Quantum Chemistry
图书封面Titlebook: Localization and Delocalization in Quantum Chemistry; Ionized and Excited  Odilon Chalvet,Raymond Daudel,Jean Paul Malrieu Book 1976 D. Rei
描述The second volume of the proceedings of the international seminar devoted to locali· zation and delocalization in quantum chemistry is divided into four parts. The first one is mainly concerned with the localizability of electrons in ionized and exited states. The second part shows how is it possible to take advantage of the localizability of electrons to compute molecular wave-functions. The third part of the book is an homogeneous analysis of the electronic collective excitation and of the motion of excitons in organic solids. The last section is devoted to the study of the role of electron localizability in the chemical reactivity of molecules. Concluding remarks are concerned with a careful analysis of the localizability concept itself in relation with a possible interpretation of the wave-mechanics. PART I ELECTRON LOCALIZATION IN IONIZED AND EXCITED STATES APPLICATIONS OF PAIR DENSITY ANALYSIS R. CONSTANCIEL and L. ESNAULT Centre de Mecanique Ondulatoire Appliquee, Paris, France Abstract. The method of pair density analysis is applied to various kinds of calculations. We examine the influence of the quality of the wavefunction and of the nuclear configuration; the problem of
出版日期Book 1976
关键词Exciton; Faraday effect; Pseudopotential; chemistry; crystal; electron; hybridization; mechanics; molecule; p
版次1
doihttps://doi.org/10.1007/978-94-010-1456-4
isbn_softcover978-94-010-1458-8
isbn_ebook978-94-010-1456-4
copyrightD. Reidel Publishing Company, Dordrecht, Holland 1976
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The Reality of Some Bond Properties Additive Systems: Faraday Effect and Bond Magnetic Rotations Still it seems justified by the fact that these data are treated as bond specific moduli, as it is clearly impossible to think of bond moduli in the absence of localized bonds or at least in the absence of privileged space zones in which the electronic charge density should have a relatively high v
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The Localisability of Electrons as a Starting Point to Build Electronic Wave Functionse theory [1]. Let us consider a partition of the space into good loges (Figure 1). As we shall only need the topology of the partition and not the precise knowledge of the frontiers of the loges, a crude wave function, some experimental information or the knowledge of a partition for a simpler molec
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The Calculation of Intermolecular Interaction Energies in Terms of Local Contributionstwo molecules, namely the three well-known long-range terms (electrostatic polarization, dispersion) and the short-range 1st order exchange term. Such approximate decompositions are found for all these four terms. For the electrostatic energy, this is done for any molecular function, but for the thr
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Electronic Collective Excitations in Molecular One-Dimensional Systemsical molecules: the molecular aggregates. For the latter, excitonic coherence states are formed in general when the local fluctuation of the energy is much weaker than the quantum resonance interactions.
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