SO(4) group and deductive molecular mechanics

Analysis of electronic structure of organic molecules performed on the basis of the APSLG trial electronic wave function with use of the biquaternion parameterization of the SO(4) hybridization manifold of nonhydrogen atoms provided a logical framework for deductive transition from quantum mechanical (QM) description of molecular electronic structure to molecular mechanical (MM) description of molecular potential energy surface. This derivation resulted in an alternative form of MM in which atoms are not considered as interacting point masses (‘balls’), but manifest more complex structure reflecting their valence state. The latter may be correlated with the atom ‘types’ introduced in standard MM on the basis of analysis of failed attempts to reproduce certain sets of experimental data in the respective model frameworks. q 2003 Elsevier Science B.V. All rights reserved.

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