Electron correlation effects of the ThO and ThS molecules in the spinor basis. A relativistic coupled cluster study of ground and excited states properties
文献情報
Paweł Tecmer, Cristina E. González-Espinoza
We present a comprehensive relativistic coupled cluster study of the electronic structures of the ThO and ThS molecules in the spinor basis. Specifically, we use the single-reference coupled cluster and the multi-reference Fock Space Coupled Cluster (FSCC) methods to model their ground and electronically-excited states. Two variants of the FSCC method have been investigated: (a) one where the electronic spectrum is obtained from sector (1,1) of the Fock space, and (b) another where the excited states come from the doubly attached electronic states to the doubly charged systems (ThO2+ and ThS2+), that is, from sector (0,2) of the Fock space. Our study provides a reliable set of spectroscopic parameters such as bond lengths, excitation energies, and vibrational frequencies, as well as a detailed analysis of the electron correlation effects in the ThO and ThS molecules. Finally, we examine the first ionization potential and electron affinity of the above mentioned molecules.
関連文献
Grafting challenging monomers from proteins using aqueous ICAR ATRP under bio-relevant conditions
Theresa Ramelot, Dominik Konkolewicz, Scott Graner
DOI: 10.1039/C7PY00669A
Nitroxide-mediated polymerization-induced self-assembly of amphiphilic block copolymers with a pH/temperature dual sensitive stabilizer block
P.-Y. Dugas, B. Charleux, M. Lansalot, E. Bourgeat-Lami
DOI: 10.1039/C7PY00595D
A sustainable photocontrolled ATRP strategy: facile separation and recycling of a visible-light-mediated catalyst fac-[Ir(ppy)3]
Xiaodong Liu, Yuanyuan Ni, Jian Wu, Hongjuan Jiang, Zhengbiao Zhang, Lifen Zhang, Zhenping Cheng
DOI: 10.1039/C7PY02008B
Co-delivery of doxorubicin and methotrexate by dendritic chitosan-g-mPEG as a magnetic nanocarrier for multi-drug delivery in combination chemotherapy
Mahdi Rahimi, Kazem D. Safa, Roya Salehi
DOI: 10.1039/C7PY01701D
Synthesis, stereocomplex crystallization and homo-crystallization of enantiomeric poly(lactic acid-co-alanine)s with ester and amide linkages
Hideto Tsuji, Shotaro Sato, Noriaki Masaki, Yuki Arakawa
DOI: 10.1039/C7PY02024D
Polymer side-chain substituents elucidate thermochromism of benzodithiophene–dithiophenylacrylonitrile copolymers – polymer solubility correlation of thermochromism and photovoltaic performance
Chiao-Wen Lin, Chao-Tsen Chen, Jan Golder
DOI: 10.1039/C7PY00338B
Construction of flexible and stable near-infrared absorbing polymer films containing nickel-bis(dithiolene) moieties via ligand-exchange post-polymerization modification
Jianhua Han, Zhihuan Weng, Zuoqiang Wu, Jingwen Cai, Jinyan Wang, Xigao Jian
DOI: 10.1039/C7PY00802C
こちらもおすすめ
2-ブロモ-9,9-ジフェニル-9H-フルオレンの主な用途は何ですか?
2-溴-9,9-二苯基芴は、医薬品、工業材料、有機合成の研究分野で応用されます。特に、レーザー材料や機能性ポリマーの合成に使用されることがあります。また、蛍光色...
四氯化铱の市場動向や研究トレンドはどうですか?
四氯化铱の市場は研究開発分野で注目されており、特にナノ技術や金属有機框架(MOFs)の分野での需要が増加傾向にあります。価格は安定しており、中国や韓国での生産が...
1-(4-溴-3-氟苯基)-2-氯乙酮を含む廃棄物はどのように処理すべきですか?
1-(4-溴-3-氟苯基)-2-氯乙酮 (CAS番号: 1260857-14-4) の廃棄物は専門的な廃棄処理が必要です。まず、廃棄物は密閉された容器に収集し、...
苦参酚Kとは何ですか?
苦参酚Kは、CAS番号101236-49-1を持つ化合物で、主に天然由来の生薬から抽出されます。この化合物は、抗炎症作用や抗癌作用を持つことが報告されています。
POTASSIUM (1-(TERTBUTOXYCARBONYL)AZETIDIN-3-YL)TRIFLUOROBORATE を含む廃棄物はどのように処理すべきですか?
POTASSIUM (1-(TERTBUTOXYCARBONYL)AZETIDIN-3-YL)TRIFLUOROBORATE を含む廃棄物は、まず安全なエント...
4-庚基-4’-联苯羧酸の市場動向や研究トレンドはどうですか?
4-庚基-4’-聯苯羧酸は、特殊化学品や合成化学の分野で用いられる化学物質ですが、市場動向としては、研究開発の進展とともに需要が増加しています。また、環境配慮型...
6-ブロモ-3-メトキシ-1-フェニル-1H-インドゾールを含む廃棄物はどのように処理すべきですか?
6-ブロモ-3-メトキシ-1-フェニル-1H-インドゾールを含む廃棄物は、適切な化学廃棄処理が必要です。通常、廃棄物は密閉容器に収集され、専門の廃棄処理業者に引...
4,4-二甲基-2-吡咯烷酮はどの業界で使用されていますか?
4,4-二甲基-2-吡咯烷酮は医薬、ポリマー、センサー、半導体などの業界で広く使用されています。特に溶媒としての性能が高く評価されています。
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.














![[4-Amino-2-(methylsulfanyl)-5-pyrimidinyl]methanol structure [4-Amino-2-(methylsulfanyl)-5-pyrimidinyl]methanol structure](https://static.chemtradehub.com/structs/588/588-36-3-fc73.webp)