TY - JOUR
T1 - Comment on 'Theoretical study on PbS, PbO and their anions' [Chem. Phys. Lett. 370 (2003) 39]
AU - Han, Young Kyu
AU - Wu, Z. J.
PY - 2003/11/4
Y1 - 2003/11/4
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0242333920&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2003.08.098
DO - 10.1016/j.cplett.2003.08.098
M3 - Comment/debate
AN - SCOPUS:0242333920
SN - 0009-2614
VL - 381
SP - 248
EP - 250
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-2
ER -