On the cooperativity of the interaction-induced (hyper)polarizabilities of the selected hydrogen-bonded trimers

Abstract

The intermolecular interaction effects on the static electronic electric properties of three hydrogen-bonded systems (trimers of urea, fluoroacetylene and diformamide) have been investigated. The two- and three-body components of interaction-induced dipole moment, polarizability and first-order hyperpolarizability have been calculated and analyzed at the SCF and MP2 levels of theory. The cooperativity of the three-body effects of the interaction-induced properties as well as the electron correlation effects have been investigated. In addition to the study of interaction-induced properties, the performance of recently developed polarized Z3Pol basis set has been tested against the following systematically extended Dunning’s correlation consistent basis sets: aug-cc-pVDZ, aug-cc-pVTZ and d-aug-cc-pVDZ.