Exponential wave functions for atomic-molecular systems

Geometric properties of correlated exponential basis functions for n -particle Coulomb systems are studied. Using a system of model Schrödinger equations, the relations between the average values of Coulomb interaction energies of pairs of the particles and average values of cosines of the angles of mutual tilt of interparticle bonds are derived. The use of these relations significantly simplifies calculations of the energy operator matrix of many-particle systems by reducing them to evaluation of the Coulomb and normalization integrals. Geometric inequalities are established that allow one to estimate the many-particle Coulomb interaction integrals that are hard to evaluate. The results obtained can be used in calculations of atomic-molecular systems.