"0"^^ . . "1"^^ . . "http://www.isvav.cz/projectDetail.do?rowId=IAA4072006"^^ . . "P\u0159edkl\u00E1dan\u00FD grantov\u00FD projekt navazuje na p\u0159edchoz\u00ED navrhovatelovy pr\u00E1ce podporovan\u00E9 v letech 1996-1998 grantov\u00FDm projektem GA AV \u010D. A4072606, v nich\u017E byla systematicky studov\u00E1na p\u00E1rov\u00E1 matice hustoty jako nov\u00FD zdroj informac\u00ED o molekul\u00E1rn\u00ED struktu\u0159e.Vzhledem k tomu, \u017Ee dosavadn\u00ED aplikace na z\u00E1kladn\u00ED stavy molekul uk\u00E1zaly \u0161irokou pou\u017Eitelnost uveden\u00FDch analys jako nov\u00E9ho n\u00E1stroje pro kvantitativn\u00ED posouzen\u00ED opr\u00E1vn\u011Bnosti Lewisova modelu chemick\u00E9 vazby jako sd\u00EDlen\u00E9ho elektronov\u00E9ho p\u00E1ru, je jedn\u00EDm ze z\u00E1kladn\u00EDch c\u00EDl\u016F grantu aplikace t\u011Bchto analys i na dal\u0161\u00ED syst\u00E9myjako jsou nap\u0159. komplexy p\u0159echodn\u00FDch kov\u016F, kovov\u00E9 clustery, molekuly v excitovan\u00FDch stavech atd, pro n\u011B\u017E je pou\u017Eitelnost klasick\u00E9ho modelu dvoucentrick\u00FDch dvouelektronov\u00FDch vazeb v\u00FDrazn\u011B omezen\u00E1. Krom\u011B tohoto z\u00E1kladn\u00EDho sm\u011Bru bude pozornost v\u011Bnov\u00E1na tak\u00E9 metodick\u00E9mu rozvoji nov\u00FDch alternativn\u00EDch metod analysy p\u00E1rov\u00E9 hustoty a z n\u00ED odvozen\u00FDch veli\u010Din. Zvl\u00E1\u0161t\u011B slibn\u00E9 se v tomto sm\u011Bru jev\u00ED tzv. Fermiho d\u00EDry." . "IAA4072006" . . "Electron pairing and chemical bonds"@en . . . . . "0"^^ . "chemical bouds" . . " electron paiving" . "chemical bouds; electron paiving; Fermi holes; pair density;"@en . . "Role elektronov\u00FDch p\u00E1r\u016F v chemick\u00E9 vazb\u011B" . " pair density" . "20"^^ . "2004-10-13+02:00"^^ . "20"^^ . . . . . . "The presented research project folows up with the previous studies of the applicant supported in 1996-1998 by the Grant Agency of Sciences No: A4072606 in which the pair density was analysed as a new source of information about the structure of molecules. Since these analyses were so-far applied only to ground states of closed-shell molecules, the main goal of the project is to generalize the formalism to other systems like open-shell molecules, radicals, biradicals, molecules in excited states, metallic clusters etc. In addition to this, the attention will also be devoted to further methodological development of the alternative methods of analysis of the pair density and/or related quantities. Especially promising in this repsct seems to be the so-called Fermi holes nad their analysis as a new source of structural information will also be systematically pursued."@en . . "C\u00EDlem proj. bylo vyu\u017Eit\u00ED p\u00E1rov\u00FDch hustot a p\u0159\u00EDbuzn\u00FDch veli\u010Din pro studium role elektron. p\u00E1r\u016F v chem. vazb\u00E1ch. V\u00FDsledkem je 128 p\u016Fvodn\u00EDch prac\u00ED publik. v letech 2000-2003 v renom. mezin\u00E1r. \u010Dasopisech."@cs . " Fermi holes" . .