The angular overlap model extended for two-open-shell f and d electrons
文献情報
Harry Ramanantoanina, Fanica Cimpoesu, Claude Daul
We discuss the applicability of the Angular Overlap Model (AOM) to evaluate the electronic structure of lanthanide compounds, which are currently the subject of incredible interest in the field of luminescent materials. The functioning of phosphors is well established by the f–d transitions, which requires the investigation of both the ground 4fn and excited 4fn−15d1 electron configurations of the lanthanides. The computational approach to the problem is based on the effective Hamiltonian adjusted from ligand field theory, but not restricted to it. The AOM parameterization implies the chemical bonding concept. Focusing our interest on this interaction, we take the advantages offered by modern computational tools to extract AOM parameters, which ensure the transparency of the theoretical determination and convey chemical intuitiveness of the non-empirical results. The given model contributes to the understanding of lanthanides in modern phosphors with high or low site symmetry and presents a non-empirical approach using a less sophisticated computational procedure for the rather complex problem of the ligand field of both 4f and 5d open shells.
関連文献
Direct observation of stepwise intermolecular proton and hydrogen transfer between alcohols and the triplet state of 4-nitro-1-naphthol
Fengjin Zhang, Di Zhang, Yong Du, Peipei Jin, Yanying Zhao, Xuming Zheng, Jiadan Xue
DOI: 10.1039/C8CP00484F
Phase behaviours of a cationic surfactant in deep eutectic solvents: from micelles to lyotropic liquid crystals
Qintang Li, Jiao Wang, Nana Lei, Minhao Yan, Xiao Chen
DOI: 10.1039/C8CP00001H
Excimer formation and evolution of excited state properties in discrete dimeric stacking of an anthracene derivative: a computational investigation
Yu Gao, Haichao Liu, Shitong Zhang, Qiang Gu, Yue Shen, Yunpeng Ge, Bing Yang
DOI: 10.1039/C8CP00834E
Surface modification effects on defect-related photoluminescence in colloidal CdS quantum dots
TaeGi Lee, Kunio Shimura, DaeGwi Kim
DOI: 10.1039/C7CP07812A
Defect evolution in ZnO and its effect on radiation tolerance
Jinpeng Lv, Xingji Li
DOI: 10.1039/C8CP01855C
Modifying bis(triflimide) ionic liquids by dissolving early transition metal carbamates
Cinzia Chiappe, Christian Silvio Pomelli
DOI: 10.1039/C7CP07289A
Effects of graphene/BN encapsulation, surface functionalization and molecular adsorption on the electronic properties of layered InSe: a first-principles study
Andrey A. Kistanov, Yongqing Cai, Kun Zhou, Yong-Wei Zhang
DOI: 10.1039/C8CP01146J
Time-resolved spectroscopy of the ensembled photoluminescence of nitrogen- and boron/nitrogen-doped carbon dots
Sunghu Kim, Byung-Kuk Yoo, Yuri Choi, Oh-Hoon Kwon
DOI: 10.1039/C8CP01619D
こちらもおすすめ
2-ヒドロキシ-5-ニトロベンジンブロモイドの代替品はありますか?
2-ヒドロキシ-5-ニトロベンジンブロモイドは特定の化学反応に適しているため、代替品は限られています。しかし、同様の構造を持つ2-ヒドロキシ-4-ニトロベンジン...
N-(2-ブロモフェニル)-1-チロール-3-オキソ-3-(ピペリジニル)プロペン-2-イル)ベンゼンアミドを取り扱う際の実験室安全事項は何ですか?
N-(2-ブロモフェニル)-1-チロール-3-オキソ-3-(ピペリジニル)プロペン-2-イル)ベンゼンアミドは有毒で、皮膚や粘膜に刺激を与える可能性があります。...
1,3プロパンジオール,2-[2-(2アミノ-6クロロ-9Hピリミジン-9-イル)エチル-1,1,2,2-D4]-2,3-ジアセタートの市場動向や研究トレンドはどうですか?
この化合物は、新規治療薬の開発に注目されています。市場では、その有効性と安全性が評価され、研究分野では、分子生物学と医薬化学の新たな発見が期待されています。
Succinimidyl-alanyl-phenylalanyl-prolyl-phenylalanine 4-nitroanilide はどの業界で使用されていますか?
Succinimidyl-alanyl-phenylalanyl-prolyl-phenylalanine 4-nitroanilide は主に医薬品開発やポ...
メチル6-アミノ-5-クロロピリジン-2-カーボイル酸について、適用される法規ガイドラインは何ですか?
メチル6-アミノ-5-クロロピリジン-2-カーボイル酸(CAS番号: 1256794-05-4)の使用には、GHS( Globally Harmonized S...
エチル4-(シクロ Pentagonyl)アミノ-2-メチル硫化基ピリミジン-5-カルボキシレートを取り扱う際の実験室安全事項は何ですか?
取り扱いには、耐薬品性の容器を使用し、通気性の良い場所で操作することを推奨します。漏れ時は、SDS(安全データシート)を参照して適切な措置を取ること。手洗いと洗...
(S)-3-ベンZYルピペリジン塩酸塩とは何ですか?
(S)-3-ベンZYルピペリジン塩酸塩は、CAS番号1258940-00-9で表される化合物です。これは、(S)-3-苯基哌啶的盐酸盐であり、主に医薬品の原料と...
3,5-二甲基金剛胺の主な用途は何ですか?
3,5-二甲基金剛胺は、主に医薬品の原料として使用され、また抗うつ薬や抗アルツハイマー薬の開発に利用されます。さらに、化粧品や食品添加物の製造でも重要な役割を果...
ビス(4-メチル-2-ペンチル)フェニルカルボン酸エステルの代替品はありますか?
ビス(4-メチル-2-ペンチル)フェニルカルボン酸エステル (CAS番号: 1398066-13-1) の代替品には、ビス(2-エチルヘキシル)フェノールカルボ...
掲載誌
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














![5-Methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-amine structure 5-Methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-amine structure](https://static.chemtradehub.com/structs/122/1227210-33-4-8d64.webp)