ИСТИНА

Quantum chemistry of our days largely become an art of numerical computation. Some prominent authors even urge their students to use whatever available program before applying any other means [1]. The same authors find it even somehow satisfactory that in chemistry one cannot have theorems and finds only “rules” which always have “exceptions”, rather “laws”, and by this counterposition chemistry to mathematics. The problem is that no matter how many, no matter how precisely specific tasks solved computationally produce any general knowledge making quantum/theoretical chemistry kind of recipies' collection of a Babylonian style: «Your Master sais: take the sum of angles in a triangle between 178 and 181° and you will find my benevolence!» In this talk we address several statements which can be logically proven under precisely specified conditions rather than exemplified by numerical computation. Among them are the Woodward-Hoffmann orbital-symmetry conservation rule [2], the Bent's rule [3] which states that the weight of the s-AO increases in the hybrid orbital which is involved in bonding with a more electropositive substituent. By this we provide examples of how theoretical/quantum chemistry might be reconstructed in a Greek way: «It follows logically from our axioms that the sum of angles in a triangle is always π. Are our axioms always true?» and suggest a framework within which an attempt of such reconstruction might be undertaken. References (1) S. Shaik, H.S. Rzepa, R. Hoffmann. Angew. Chem. Int. Ed. 2013, 52, 3020. (2) R.B. Woodward, R. Hoffmann, J. Amer. Chem. Soc., 1965, 87, 395. (3) H.A. Bent, Chem. Rev., 1961, 61, 275.