Second hyperpolarisability of furan homologues C 4H 4X (X=O, S, Se, Te): ab initio HF and DFT study

Abstract

Static and dynamic second hyperpolarisabilities of the furan homologues C 4H 4X (X=O, S, Se, Te), were investigated at ab initio HF and DFT levels using the POL Sadlej basis sets. The results show a monotonic increase of the property along the series with 〈 γ〉 C 4H 4X essentially determined by 〈 γ〉 X, whereas dispersion contributions are almost constant. By comparison with CCSD(T) results, electron correlation contributions are well computed by the B3LYP method. Experimental 〈 γ〉 values are reproduced within ca. 30% except for tellurophene, where it is underestimated by 85%.