Collect. Czech. Chem. Commun. 1986, 51, 2637-2655

Mathematical model of reorganization of valence electrons involving two atoms

Jaroslav Kočaa, Milan Kratochvílb, Luděk Matyskab and Vladimír Kvasničkac

a Department of Organic Chemistry, Faculty of Sciences, Purkyně University, 611 37 Brno
b Research Institute of Pure Chemicals, Lachema, 621 33 Brno
c Department of Mathematics, Faculty of Chemistry, Slovak Institute of Technology, 812 37 Bratislava


The algebraic description of states of atomic vectors and their interconversions in a form of 9-dimensional vectors is suggested. The elaborated algorithms LENGTH and PATH calculate the distance between two states of an atomic vector and construct all possible shortest paths between them, respectively. Illustrative applications demonstrate the chemical impact and interpretation of the theory.