Controlling orbital collapse from inside and outside a transition element

摘要: We report a study of bimodal behaviour atomic wavefunctions for transition element (Cr) and how this can be controlled even turned into single-mode character either by (i) varying the effective nuclear charge nonintegral values, or (ii) placing atom in spherical cavity adjustable radius. Our conclusions have relevance to emergence valence instabilities metals solid state. Also it is shown that very existence provides an explanation frequently experienced instability self-consistent field algorithms when double-valley potential occurs, suggestions are made on improve numerical procedure such calculations.