Novosadov’s method of molecular harmonics research for quantum mechanics computer modeling

Abstract

Analytical solving of single-electron Schrцdinger equation in Columb multi-nuclear field proposed by Novosadov results with molecular orbitals represented as linear sum of hydrogen like orbitals centered in atom cores. Author research a possibility of Novosadovs method application for modeling of atoms and molecular systems. Results of calculations of H2+ electron density and interaction energy dependence on distance for H-H, C-C and metan- ch4 are represented.