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New basis sets for the evaluation of interaction‐induced electric properties in hydrogen‐bonded complexes
Author(s) -
BaranowskaŁączkowska Angelika,
Fernández Berta,
Zaleśny Robert
Publication year - 2012
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23124
Subject(s) - hyperpolarizability , polarizability , dipole , perturbation theory (quantum mechanics) , coupled cluster , chemistry , basis (linear algebra) , computational chemistry , density functional theory , moment (physics) , hydrogen , cluster (spacecraft) , atomic physics , molecular physics , physics , molecule , quantum mechanics , mathematics , computer science , organic chemistry , geometry , programming language
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. © 2012 Wiley Periodicals, Inc.