Theoretical study of H-bond complexes electronic spectra

In this work were performed calculations of energy of S 0 yields S 1 vertical transition in complexes with hydrogen bonding, which can be formed in atmosphere at the interaction of molecules H 2 O with other molecules with hydrogen atom such as, for instance, HCl, being kept an danger ecological components in emissions of industrial enterprises. The equilibrium structures and molecular properties of S 0 and S 1 states of (H 2 O) n (HCl) m , n, m 0 and S 1 states was performed. The excitation energies of S 0 yields S 1 transitions (H 2 O) n (HCl) m , n, m 2 O) n (HCl) m type are interesting from standpoints also of fundamental spectroscopy. Detailed study of structural nonrigidity effects (particularly for molecular complexes with several types of MLA) stimulates a development of new direction in molecular spectroscopy, weak bonded complexes and ensures a reception new given for the development and revision of number of positions of molecular and chemical physics, theory of reactionary ability, thermodynamics and complex formation and others.