no. 3 pp. 3 - 20 4977 STATISTICAL PROPERTI8S OF FINITE POINT GROUPS OF SYMMETRY D.Bonchev, G.Lickomannov Department of Physical Chemistry, Higher School of Chemical Technology, 8010 Bourgas, Bulgaria (received: March 26, 1977) Revised version: August 19, 1977 Abstract The mean entropy of the distribution of elements of fi- nite point groups of symmetry into classes, irreducible repre- sentations and multiplication table is studied and ita proper- ties formulated in a number of theorems, It is shown that the mean entropy is the same in the isomorphic groups, and, in the case of the direct product of two groups, it is an additive quantity, equal to the sum of the mean entropies of the two groups. A semladditivity was also found for the group-subgroup relation. 1. Introduction The group theory is of great importance for chemiatry~°, Contrary to the classical quantitative mathematical methods it describes first of ali the different quality of the chemi- cal systems and represents on essential new stage in the ma- themetisation of chemistry. The symmetry of atoms, molecules, and crystals, reflected in the corresponding groups of sym- metry determines to a greet extent their properties and be- haviour, and pleys an important role in the quantum mechani- cal description of these systems. 1 Information Theory’'? also reveals new properties of the material systems. Any system having a determined structurea carries in itself a corresponding amount of structural infor- mation, The interactions which change a certain structure, change its information content as well, In this regard it be- comes more and more evident that systems and processes have also an information side, independent of their concrete mate- rial essence, Thus, the energetic and the substantial descrip- tions turn out to be insufficient. On this basis, any attempts to combine Group Theory and Info. tion Theory, as well as attempts at statistical ana- lysis of the symmetry of various systems will be of interest. Only a small number of such works treating the automorphic groups of moiecular graphs!*"!" and the point groups of sym- metry? have been reported up to now. The information content of molecules is defined in them, denoted as topological in- formation and information for symmetry, respectively. The ba- sic approach in these works is the partitioning of the set of atoms in the molecule into subsets of equivalent atoms. Those atoms are considered equivalent which interchange their places when the operations of the group, to which the molecule be- longs, are carried out. A different approach is possible in principle, i.e., for the statistical properties of the groups themselves to be analyzed and for it to be seen how these properties are ref- lected in the concrete systems, belonging to a certain group. Any group has an inner structure characterized by a definite amount of entropy. For example, the group may be considered as a definite structure composed of classes of elements, of irreducible representations, of subgroups, etc. In addition any irreducible representation can be considered as a defi- nite structure of characters, etc. In the present work the main results of information theoretic investigations of point groups of symmetry are presented, in which statistical cha- acteristics of the groups are defined, and their properties and changes upon some operations on the groups are studied. Information Theoretic Approach to the Analysis of the Finite Point Groups In 1948 C-Shannon suggested his formulak (Pp) = = ti q) for the entropy of the probability distribution P = (p,,p2, ++P,) of @ random variable X, having k different values (Sptgneee de The equation of Shannon can also be used for characte- rizing different structures. A finite probability scheme can ve constructed for a structure having N elements distributed into k different substructures + wnere IN, = Ny and py = N,/N de a probability of @ randomly chosen elenent to be in the i-th group. The entropy of the probability distribution, determined according to eqn.(1), will be an important statistical characteristic of the structure under consideration *, H(P) has @ maximum when the probability p, of a certain element being in each of the k-substructures is the same: H(P) = log, k = mex (k= const) (2) Since in such a case the events occur with an equal pro- bability, their occurence provides no information. The func- tion reaches its absolute maximum when the number of groups k is equal to the number of structural elements N, since the uncertainty increases if the number of events does so. Con- versly, H(P) = 0 when all the elements belong to one group only. In that case the probability of a randomly chosen ele- ment being in this group is p, = 1, end the maximum inform tion on this event is available. * taking as @ measure of structural information its en- tropy, Shannon's function is often called "information con- 12,13, oy "structural information content"!", or *mean (25 and other publications of the authors Additional justifi- 16,17 tent" information content" of the present paper) of the structuri cation of this terminology can be found in et al.