Abstract
Static second hyperpolarizabilities were calculated for molecules including tetrahydrofuran homologs by ab initio molecular orbital methods at the Hartree–Fock and various correlation levels. Substitution of the heteroatom with a heavier atom is found to be effective for increase of the second hyperpolarizability of these homologs. Comparison between the present results and previous results for furan homologs shows that π-conjugation is not effective for the increase of second hyperpolarizability of the molecules when the heteroatom is heavier. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 737–743, 1998
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