Combined Relativistic Ab Initio Multireference and Experimental Study of the Electronic Structure of Terbium Luminescent Compound

被引：6

作者：

Wang, Chun-Xiang ^{[1
]}

Li, Yong ^{[2
,3
]}

Li, Zhi-Feng ^{[1
]}

Liu, Zhi-Jun ^{[1
]}

Valeev, Edward F. ^{[5
]}

Moskaleva, Lyudmila, V ^{[2
,3
,4
]}

机构：

[1] Jiangxi Univ Sci & Technol, Sch Mat Sci & Engn, Ganzhou 341000, Peoples R China

[2] Univ Bremen, Inst Appl & Phys Chem, D-28359 Bremen, Germany

[3] Univ Bremen, Ctr Environm Res & Sustainable Technol, D-28359 Bremen, Germany

[4] Univ Free State, Dept Chem, POB 339, ZA-9300 Bloemfontein, South Africa

[5] Virginia Tech, Dept Chem, Blacksburg, VA 24061 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2020年 / 124卷 / 01期

基金：

美国国家科学基金会;

关键词：

DENSITY-FUNCTIONAL THEORY; BASIS-SETS; LANTHANIDE(III) COMPLEXES; ADJUSTABLE-PARAMETERS; EXCITATION-ENERGIES; MAGNETIC-PROPERTIES; CRYSTAL-FIELD; VALENCE; LIGAND; SERIES;

D O I：

10.1021/acs.jpca.9b11089

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A new terbium (III) luminescent compound {[Tb-2(PDC)(2)(ox)-(H2O)(4)](H2O)(2)}(n) was synthesized by the self-assembly of Tb3+ ions with 3,5-pyridinedicarboxylate (PDC) and oxalate (ox) ligands and characterized by fluorescence spectroscopy and single-crystal X-ray diffraction. The density functional theory (DFT) and high-level correlated ab initio wave function methods with Spin-Orbit Coupling correction (CASSCF/SO and CAS-NEVPT2/SOC) were successfully applied to predict the absorption and emission spectra of this strongly correlated lanthanide system in excellent agreement with the experimental results.

引用

页码：82 / 89

页数：8

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