match no. 2 pp. 117-122 1976 EQUATIONS FOR THE ELEMENTS IN THE PERIODIC TABLE, BASED ON INFORMATION THEORY D. Bonchev, V. Kamenska, C. Tashkova Department of Physical Chemistry, Higher School of Chemical Technology, 8005 Burgas, Bulgaria (received: January 1976) Abstract Information equations were obtained on the distribution of electrons in the atoms over electron subshells, atomic or- bitals and over the values of the azimuthal quantum number, ‘The equations were modified to describe the groups and peri- ods in the Periodic Table, Information Theory'?® can be applied to an investiga tion of every system possessing distinct elements or a defi- nite structure, Recently the information on electron distri- bution in atomic electron shells was defined and calculated for all known chemical elements’-°, The information charac- teristics introduced there are of use in the analysis of pee riodicity in the properties of chemical elements, and espe- cielly in the attempts at its quantitative description, In- formation equations of the groups and periods in the Perio- aie Table were also suggested’ on the basis of electron spin, In the present paper some new information equations are de~ rived. L,Information on Electron Distribution over Subshelle,T,, Let us denote the total number of electrons in an atom by 2, ond their number in a given electron subshell - by =, The total quantity of information on electron distribut over subshells, expressed in bits per atom, will be* = inl?= 118 = Ty = 220852 - 22°82 (1) The sum in equation (1) erm be divided into two ports. The first of them is constant and it includes summation over all completed subshells, which are the same as in the noble gas ending the preceding (n-1)-th period of elements, It can be shown that this quantity is As Yo (ner-8), 0241 )logy2( 2141) (2) where = 1 for1l=0, and = 0 for 1 # 0, The variable part of the sum is over those subshells which are to be fil- led in the final, n-th period, Then equetion (1) will be trensformed to Ty, = t20g2 - A = Degg 08 39 () Equation (3) can be treated as an equation of periods in the Periodic Table, The constant A, characterizing the Andividual periods, is equal to: 0, 2, 19.51, 37,02, 87.75, 138.48 and 242,51 bits, for the periods I to VII, respecti- vely. Equation (3) is simultaneously an equation of the groups in the Periodic Table having the following group con stants : k,,= 1 or 2 for the main groups I and II; k,p= 166 for the main groups III-VIII; end k,4 = 1#40 for the secom dary groups 1-X, il, Information on Electron Distribution over Atomic Qrbitals, Tay, Let us denote the number of single electrons in an atom by a.Since every atomic orbitel cen be occupied by only 1 or 2 electrons, the number of electron pairs in the atom will ve 258, then the total information on electron distribution over AO, expressed in bits per atom, will be? : Tam = 2106,2 ~ 258, 2log,2 - a.110g,1 Tam * 2108.2 - 248 (4) and the average information, carried by every electron in the atom :~ 119 - Tram" 1082 - 1 + a/s (5) From equation (4) the difference in information content of the chemical elements having atomic numbers 2 nd z1 cn also be determined, There are only two possibilities : when the new electron is single, and when it forms an electron pair : Tham = (21 )loga(z#1) = 2logse (6") Tig = (241)Log,( 241) = zlogoz = 2 (6") The comparison of the two equation shows thet.in the first case I,,, increases more strongly, This leads to the conclusion that Hund's first rule (allowing the etomic orbi- tals to be initially occupied by single electrons only) 1s connected with the tendency of atoms towards maximel infor- mation content, Equations (4) and (5) can be considered as information equations of the groups in the Periodic Table, In the ground state of an atom the group constant a is equal to the lowest valency of the element (1,0,1,2,3,2,1,0) as in the highest valence state it equals the number of the group, These eons tions can also be considered as equations of the periods, if @ constant be introduced in them, which is equal to the ato- mic number of the noble gas, ending the preceding period (2, = 2,10,18,36,54,86), Since z= 2, + a+ b, where b is the number of paired electrons in the subshells populated in the last period, one can finally write equation (4) in the form Tuam = (2q +a+b)l0g,(z, +a4d) - 2, ~ db (7) IIL,Information on Electron Distribution over the Values of the Azimuthal Quantum Nuuber, Ty The atoms of chemical elements contain s, p, d and f- electrons, The information on electron distribution over these four "1 = groups" will be: