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NLO‐X (X = I–III): New Gaussian basis sets for prediction of linear and nonlinear electric properties
Author(s) -
Paschoal Diego,
Costa Marcello F.,
Dos Santos Hélio F.
Publication year - 2014
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24678
Subject(s) - polarizability , hyperpolarizability , diatomic molecule , polyatomic ion , dipole , chemistry , basis (linear algebra) , gaussian , moment (physics) , molecule , computational chemistry , atomic physics , nonlinear system , linear molecular geometry , physics , quantum mechanics , mathematics , geometry , organic chemistry
New adjusted Gaussian basis sets are proposed for first and second rows elements (H, B, C, N, O, F, Si, P, S, and Cl) with the purpose of calculating linear and mainly nonlinear optical (L–NLO) properties for molecules. These basis sets are new generation of Thakkar‐DZ basis sets, which were recontracted and augmented with diffuse and polarization extrabasis functions. Atomic energy and polarizability were used as reference data for fitting the basis sets, which were further applied for prediction of L–NLO properties of diatomic, H 2 , N 2 , F 2 , Cl 2 , BH, BF, BCl, HF, HCl, CO, CS, SiO, PN, and polyatomic, CH 4 , SiH 4 , H 2 O, H 2 S, NH 3 , PH 3 , OCS, NNO, and HCN molecules. The results are satisfactory for all electric properties tested; dipole moment ( µ ), polarizability ( α ), and first hyperpolarizability ( β ), with an affordable computational cost. Three new basis sets are presented and called as NLO‐I (ADZP), NLO‐II (DZP), and NLO‐III (VDZP). The NLO‐III is the best choice to predict L–NLO properties of large molecular systems, because it presents a balance between computational cost and accuracy. The average errors for β at B3LYP/NLO‐III level were of 8% for diatomic molecules and 14% for polyatomic molecules that are within the experimental uncertainty. © 2014 Wiley Periodicals, Inc.