title: New basis sets for the evaluation of interaction-induced electric properties in hydrogen-bonded complexes.
abstract: Interaction-induced static electric properties, that is, dipole moment, polarizability, and first hyperpolarizability, of the CO-(HF)(n) and N(2)-(HF)(n), n = 1-9 hydrogen-bonded complexes are evaluated within the finite field approach using the Hartree-Fock, density functional theory, Møller-Plesset second-order perturbation theory, and coupled cluster methods, and the LPol-n (n = ds, dl, fs, fl) basis sets. To compare the performance of the different methods with respect to the increase of the complex size, we consider as model systems linear chains of the complexes. We analyze the results in terms of the many-body and cooperative effects.
authors.affiliation: Institute of Physics, Kazimierz Wielki University, Plac Weyssenhoffa 11, PL-85072 Bydgoszcz, Poland. angelika.baranowska@ukw.edu.pl.
authors.forename: Angelika
authors.initials: A
authors.lastname: Baranowska-Łączkowska
authors.forename: Berta
authors.initials: B
authors.lastname: Fernández
authors.forename: Robert
authors.initials: R
authors.lastname: Zaleśny
mesh_terms: D002248:Carbon Monoxide / Q000737:chemistry*; D003198:Computer Simulation; D019281:Dimerization; D006858:Hydrofluoric Acid / Q000737:chemistry*; D006860:Hydrogen Bonding; D008956:Models, Chemical; D009584:Nitrogen / Q000737:chemistry*; D055672:Static Electricity
chemical_list: D002248:Carbon Monoxide; D009584:Nitrogen; D006858:Hydrofluoric Acid