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

共 50 条

[1] A Multireference Ab Initio Study of the Diradical Isomers of Pyrazine
Scott, Thais
Nieman, Reed
Luxon, Adam
Zhang, Boyi
Lischka, Hans
Gagliardi, Laura
Parish, Carol A.
JOURNAL OF PHYSICAL CHEMISTRY A, 2019, 123 (10) : 2049 - 2057
[2] Ab Initio Electronic Structure Study of α-Zirconium and Hydrogen
Iwasawa, Misako
Ohnuma, Toshiharu
Soneda, Naoki
MATERIALS TRANSACTIONS, 2008, 49 (12) : 2765 - 2769
[3] Ab-initio study of electronic structure of ScAuSn
Ugur, S.
Ugur, G.
Soyalp, F.
SIX INTERNATIONAL CONFERENCE OF THE BALKAN PHYSICAL UNION, 2007, 899 : 667 - 667
[4] A combined photoelectron spectroscopy and relativistic ab initio studies of the electronic structures of UFO and UFO-
Roy, Soumendra K.
Jian, Tian
Lopez, Gary V.
Li, Wei-Li
Su, Jing
Bross, David H.
Peterson, Kirk A.
Wang, Lai-Sheng
Li, Jun
JOURNAL OF CHEMICAL PHYSICS, 2016, 144 (08)
[5] Electronic Structure of Pentagonal Carbon Nanocones: An ab Initio Study
Mattoso, Samuel Henrique
Brumas, Veronique
Evangelisti, Stefano
Fronzoni, Giovanna
Leininger, Thierry
Stener, Mauro
JOURNAL OF PHYSICAL CHEMISTRY A, 2023, 127 (46) : 9723 - 9732
[6] Electronic structure and phase transformation in ZnSe: An ab initio study
Ji Zheng-Hua
Zeng Xiang-Hua
Cen Jie-Ping
Tan Ming-Qiu
ACTA PHYSICA SINICA, 2010, 59 (02) : 1219 - 1224
[7] Electronic Excitations in Fischer-Type Cr and W Aminocarbene Complexes: A Combined ab Initio and Experimental Study
Kvapilova, Hana
Hoskovcova, Irena
Kayanuma, Megumi
Daniel, Chantal
Zalis, Stanislav
JOURNAL OF PHYSICAL CHEMISTRY A, 2013, 117 (45) : 11456 - 11463
[8] Ab initio Electronic Structure of Liquid Water
Chen, Wei
Ambrosio, Francesco
Miceli, Giacomo
Pasquarello, Alfredo
PHYSICAL REVIEW LETTERS, 2016, 117 (18)
[9] Pressure Effects on Structural, Elastic and Electronic Properties of MgRh Compound by Ab Initio Study
Ali, Md. Lokman
Rahaman, Md. Zahidur
Rahman, Md. Atikur
Rahman, Md. Afjalur
MATERIALS FOCUS, 2016, 5 (03) : 268 - 274
[10] Combined FTIR/Raman spectroscopic studies and ab initio electronic structure calculations of Dithiothreitol
Bhadoria, Poonam
Ramanathan, V.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2024, 304

← 1 2 3 4 5 →