Comment on 'Theoretical study on PbS, PbO and their anions' [Chem. Phys. Lett. 370 (2003) 39]

Young Kyu Han, Z. J. Wu

Research output: Contribution to journalComment/debate

2 Scopus citations

Abstract

A recent report by Wu [Chem. Phys. Lett. 370 (2003) 39] compared the calculated re, ωe, and De 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.

Original languageEnglish
Pages (from-to)248-250
Number of pages3
JournalChemical Physics Letters
Volume381
Issue number1-2
DOIs
StatePublished - 4 Nov 2003

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