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Updated: Aug 13, 2026

Hyperspectral Imaging as a Tool to Study Optical Anisotropy in Lanthanide-Based Molecular Single Crystals
Published on: April 14, 2020
Relativistic correlating basis sets for lanthanide atoms from Ce to Lu
Masahiro Sekiya1, Takeshi Noro, Eisaku Miyoshi
1Department of Intercultural Studies, Tomakomai Komazawa University, Tomakomai, Hokkaido 059-1292, Japan. msekiya@be.to
Abstract:
Contracted Gaussian-type function (CGTF) sets for the description of the 4f subshell correlation and of the 6s and 5d subshell correlation are developed for lanthanide atoms from Ce to Yb. Also prepared are basis sets for the 5d orbitals, which are vacant in the ground states of most lanthanide atoms but are essential in molecular environments. In addition, correlating CGTF sets for the 4f subshell correlation are supplemented for the Lu atom. A segmented contraction scheme is employed for their compactness and efficiency. Contraction coefficients and exponents are determined by minimizing the deviation from accurate natural orbitals generated from configuration interaction calculations that include relativistic effects through the third-order Douglas-Kroll approximation. All-electron and model core potential calculations with the present correlating sets are performed on the ground state of the diatomic CeO molecule. The calculated spectroscopic constants are in good agreement with experimental values.
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