论文信息 - A method for understanding characteristics of multi-dimensional hypersurfaces, illustrated by energy and powder profile R-factor hypersurfaces for molecular crystals

A method for understanding characteristics of multi-dimensional hypersurfaces, illustrated by energy and powder profile R-factor hypersurfaces for molecular crystals

Abstract A method is described for determining general sections through multi-dimensional hypersurfaces, in which the values of all the variables that define the hypersurface are allowed to vary simultaneously. The method is general, in the sense that any trajectory through any specified point on the hypersurface may be readily defined. The application of this method is illustrated through a comparison of the energy and powder profile R-factor hypersurfaces for the β phase of L-glutamic acid.

[1] T. Koetzle,et al. Precision neutron diffraction structure determination of protein and nucleic acid components. VIII: the crystal and molecular structure of the β-form of the amino acidl-glutamic acid , 1972 .

[2] Kenneth D. M. Harris,et al. CRYSTAL STRUCTURE DETERMINATION FROM POWDER DIFFRACTION DATA BY MONTE CARLO METHODS , 1994 .

[3] H. Rietveld. A profile refinement method for nuclear and magnetic structures , 1969 .

[4] Roy L. Johnston,et al. Definition of a `guiding function' in global optimization: a hybrid approach combining energy and R-factor in structure solution from powder diffraction data , 2000 .

[5] Roy L. Johnston,et al. The genetic algorithm : Foundations and applications in structure solution from powder diffraction data , 1998 .