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

Lament

不易燃

scotoma

Localization and Local Phenomena in Molecular Excited and Ionized Stationary Statesolyenes the delocalized VO Approximation overestimates the role of the long range charge transfer components of the wave function. The comparison with the excitonic treatment shows that after the CI of singly excited determinants, the .* excited state is essentially composed of intrabond ethylenic e

典型

The Calculation of Intermolecular Interaction Energies in Terms of Local Contributionsstified, and we may derive on this basis the decomposition into local contributions of the polarization and dispersion energies. The difference between the type of decomposition for these two energies is emphasized. Finally two problems not treated in the paper are mentioned: the problem of analysin

micronutrients

Book 1976ITY 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

ORBIT

Tartar

Jean-Pierre Lemaistre,Claude Aslangul,Philémon Kottis Least Squares“ wendet sich an Dozenten und Studenten der Wirtschaftswissenschaften, Psychologie, Soziologie, Medizin und Chemie und interessierte Praktiker...Prof. Dr. Frank Huber ist Inhaber des Lehrstuhls für Betriebswirtschaftslehr978-3-8349-0561-1978-3-8349-9328-1

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Effective Molecular Hamiltonians, Pseudopotentials and Molecular Applicationstoms of the periodic table including transition metal atoms. The calculated values of observables such as bond lengths, bond angles, vibrational force constants and internal rotation barriers are in good agreement with the experimental data when the latter are available.

OWL

Harbor

Motion of Localized Excitations in Organic Solidsoupling. By the uncertainty principle, this may amount to a localization, say in l-dimension . such that . ~ 2.,and a wave packet has been built. This is a process common to all electronic states in solids, and the same line of thought is followed if Wannier functions are constructed.