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

被引：14

作者：

Baranowska-Laczkowska, Angelika ^{[1
]}

Fernandez, Berta ^{[2
,3
]}

Zalesny, Robert ^{[4
]}

机构：

[1] Kazimierz Wielki Univ, Inst Phys, PL-85072 Bydgoszcz, Poland

[2] Univ Santiago de Compostela, Dept Phys Chem, E-15782 Santiago De Compostela, Spain

[3] Univ Santiago de Compostela, Ctr Res Biol Chem & Mol Mat CIQUS, E-15782 Santiago De Compostela, Spain

[4] Wroclaw Univ Technol, Inst Phys & Theoret Chem, Theoret Chem Grp, PL-50370 Wroclaw, Poland

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2013年 / 34卷 / 04期

关键词：

hydrogen fluoride; carbon monoxide; hydrogen-bonded complexes; interaction-induced electric properties; cooperative effects; hyperpolarizability; density functional theory; LPol basis sets; finite field approach; POLARIZED BASIS-SETS; CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; AB-INITIO; OC-HF; INTERACTION ENERGIES; GROUND-STATE; POLARIZABILITIES; NE; AR;

D O I：

10.1002/jcc.23124

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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. (C) 2012 Wiley Periodicals, Inc.

引用

页码：275 / 283

页数：9

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