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Electron and nuclear density matrices and the separation of electronic and nuclear motion

✍ Scribed by O. Goscinski; A. Palma

Publisher
John Wiley and Sons
Year
1979
Tongue
English
Weight
417 KB
Volume
15
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

The so‐called parametric dependency of the electronic wave function in the Born–Oppenheimer approximation is discussed. Considering a function beyond this approximation, a new set of equations is derived with parametric and nonparametric dependency. Nuclear and electron reduced density matrices are introduced in this derivation. They are used in a formulation of the problem of separation of nuclear and electronic motion.

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Nuclear and electron densities of anatas
Nuclear and electron densities of anatase (TiO2)
✍ M. Sakata; M. Takagi; M. Takata; C.J. Howard πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 174 KB

The nuclear-density distribution of anatase (TiO2) is obtained from neutron powder-diffraction data by the maximumentropy method (MEM). In MEM analysis, no structural model is required. The nuclear-density distribution indicates the smearing of nuclei by thermal motions, which is not necessarily har