New basis sets for the evaluation of interaction-induced electric properties in hydrogen-bonded complexes

作者：Baranowska Laczkowska Angelika^*; Fernandez Berta; Zalesny Robert

来源：Journal of Computational Chemistry, 2013, 34(4): 275-283.

DOI：10.1002/jcc.23124

• hydrogen fluoride
• carbon monoxide
• hydrogen-bonded complexes
• interaction-induced electric properties
• cooperative effects
• hyperpolarizability
• density functional theory
• LPol basis sets
• finite field approach

Interaction-induced static electric properties, that is, dipole moment, polarizability, and first hyperpolarizability, of the CO-(HF)n and N2-(HF)n, n = 19 hydrogen-bonded complexes are evaluated within the finite field approach using the HartreeFock, density functional theory, MollerPlesset 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.

• 出版日期2013-2-5