Details

Autor(en) / Beteiligte

• Sekiya, Masahiro
• Noro, Takeshi
• Koga, Toshikatsu
• Shimazaki, Tsuyoshi

Titel

Relativistic segmented contraction basis sets with core-valence correlation effects for atoms 57La through 71Lu: Sapporo-DK-nZP sets (n = D, T, Q)

Ist Teil von

• Theoretical chemistry accounts, 2012-07, Vol.131 (7), Article 1247

Ort / Verlag

Berlin/Heidelberg: Springer-Verlag

Erscheinungsjahr

2012

Quelle

2022 ECC(Springer)

Beschreibungen/Notizen

• For the 15 lanthanide atoms 57 La through 71 Lu, we report Sapporo-DK- n ZP sets ( n  = D, T, Q), which are natural extensions of the Sapporo-(DK)- n ZP sets for lighter atoms and efficiently incorporate the correlation among electrons in the N through P shells as well as the relativistic effect. The present sets well describe the correlation among the 4s and 4p electrons, which are important in the excitation of 4f electrons. Atomic test calculations of 57 La, 58 Ce, 59 Pr, and 60 Nd at configuration interaction with the Davidson correction level of theory confirm high performance of the present basis sets. Molecular test calculations are carried out for 57 LaF and 70 YbF diatomics at the coupled-cluster level of theory. The calculated spectroscopic constants approach smoothly to the experimental values as the quality of the basis set increases.