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Practical electronic ground-and excited-state calculation method for lanthanide complexes based on frozen core potential approximation to 4f electrons
| Title: | Practical electronic ground-and excited-state calculation method for lanthanide complexes based on frozen core potential approximation to 4f electrons |
| Authors: | Kobayashi, Masato Browse this author | | Oba, Yuta Browse this author | | Akama, Tomoko Browse this author →KAKEN DB | | Taketsugu, Tetsuya Browse this author →KAKEN DB |
| Keywords: | Frozen 4f core potential approximation | | Lanthanide complexes | | Elongation method |
| Issue Date: | 22-May-2022 |
| Publisher: | Springer |
| Journal Title: | Journal of mathematical chemistry |
| Volume: | 61 |
| Issue: | 2 |
| Start Page: | 322 |
| End Page: | 334 |
| Publisher DOI: | 10.1007/s10910-022-01356-5 |
| Abstract: | A practical electronic ground- and excited-state calculation method for lanthanide complexes is proposed by introducing frozen core potential (FCP) approximation to 4f electrons of a lanthanide atom ion (Ln(3+)). Based on the fact that the FCP method is formally equivalent to the elongation method, the 4f-frozen FCP calculations of Ln(3+) complexes were successfully performed using the elongation method implemented in GAMESS quantum chemistry program. By comparing the 4f-frozen FCP calculation results of several lanthanide complexes with the results of the standard calculations, it was confirmed that the excitation energies by these calculations are comparable. Also, the SCF convergence and stability were significantly improved by the FCP approximation. We further propose a method to relax the rotational degrees of freedom for the frozen 4f orbitals. This relaxation slightly improves the accuracy of the excitation energies for f-f transitions. |
| Rights: | This version of the article has been accepted for publication, after peer review (when applicable) and is subject to Springer Nature’s AM terms of use, but is not the Version of Record and does not reflect post-acceptance improvements, or any corrections. The Version of Record is available online at: http://dx.doi.org/10.1007/s10910-022-01356-5 |
| Type: | article (author version) |
| URI: | http://hdl.handle.net/2115/89715 |
| Appears in Collections: | 理学院・理学研究院 (Graduate School of Science / Faculty of Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)
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Submitter: 小林 正人
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