화학공학소재연구정보센터
Chemical Physics Letters, Vol.381, No.1-2, 248-250, 2003
Comment on'theoretical study on PbS, PbO and their anions' [Chem. Phys. Lett. 370 (2003) 39]
A recent report by Wu [Chem. Phys. Lett. 370 (2003) 39] compared the calculated r(e), omega(e), and D-e values of PbO, PbS, PbO-, and PbS-with experimental data. Various DFT and ab initio MP2 and QCISD methods were employed together with a large-core RECP for Pb and small-size basis sets. In this comment, we calculate the spectroscopic constants of PbO using a small-core RECP and large valence basis sets in order to meaningfully assess the performance of the methods. For PbO, spin-orbit effects should also be considered when comparing such scalar-relativistic results with experimental data. (C) 2003 Elsevier B.V. All rights reserved.