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Quantum crystallography
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DOI：10.1039/c6sc05504d.png)
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摘要
En 中文
Approximate wavefunctions can be improved by constraining them to reproduce observations derived from diffraction and scattering experiments. Conversely, charge density models, incorporating electron-density distributions, atomic positions and atomic motion, can be improved by supplementing diffraction experiments with quantum chemically calculated, tailor-made electron densities ( form factors). In both cases quantum chemistry and diffraction/scattering experiments are combined into a single, integrated tool. The development of quantum crystallographic research is reviewed. Some results obtained by quantum crystallography illustrate the potential and limitations of this field.
Keyword:
X-RAY-DIFFRACTION
DENSITY-FUNCTIONAL THEORY
LOCALIZED MOLECULAR-ORBITALS
METHOD INCORPORATING ORTHONORMALITY
ENSEMBLE-REPRESENTABLE DENSITIES
EXPERIMENTAL ELECTRON-DENSITY
HIRSHFELD-ATOM REFINEMENT
NATURAL SPIN-ORBITALS
FOCK WAVE-FUNCTIONS
HARTREE-FOCK
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期刊
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7.4
论文数:
1.7W
被引数:
9.3W
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