Theoretical study of geometrical and nonlinear optical properties of pyridinum N-phenolate betaine dyes
This paper presents an ab initio quantum chemical investigation of the geometrical structures and the non-linear optical properties (NLO) of three structural isomers of pyridinium N-phenolate betaine dye. The ground state geometrical parameters and the first-order hyperpolarizabilities were calculated using the Hartree-Fock (HF) as well as the second-order perturbation Moller-Pleset (MP2) method with the 6-31G, 6-31G(d), 6-31G(d,p), 6-31+G(d), 6-31++G(d,p), 6-311+G(d), aug-cc-PVDZ and the recently developed Z3PolX basis sets. Moreover, the first-order hyperpolarizability was calculated at the coupled cluster singles and doubles (CCSD/6-31+G(d)) level of theory. The analysis of the results of calculations for the investigated isomers indicates that there are important differences in their NLO activities. Additionally, it was shown that Z3PolX basis set works reasonable well for betaine dyes.
betaine dyes non-linear optical properties basis set effect electron correlation torsional barrier