Electron correlation effects of the ThO and ThS molecules in the spinor basis. A relativistic coupled cluster study of ground and excited states properties
Literature Information
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.
Related Literature
A supramolecular peptide polymer from hydrogen-bond and coordination-driven self-assembly
Xiaomin Zhu, Rongfeng Zou, Peng Sun, Qi Wang, Junchen Wu
DOI: 10.1039/C7PY01901G
One-pot blue-light triggered tough interpenetrating polymeric network (IPN) using CuAAC and methacrylate reactions
Abhishek U. Shete
DOI: 10.1039/C7PY00623C
Transiently malleable multi-healable hydrogel nanocomposites based on responsive boronic acid copolymers
Adérito J. R. Amaral, Mina Emamzadeh, George Pasparakis
DOI: 10.1039/C7PY01202K
Syntheses, characterizations and functions of cationic polyethers with imidazolium-based ionic liquid moieties
Shigetaka Hayano, Keisuke Ota, Hoang The Ban
DOI: 10.1039/C7PY01985H
Monomer stoichiometry imbalance-promoted formation of multisubstituted polynaphthalenes by palladium-catalyzed polycouplings of aryl iodides and internal diynes
DOI: 10.1039/C7PY01926B
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
Construction of semi-fluorinated polyimides with perfluorocyclobutyl aryl ether-based side chains
Mingchen Jia, Mingtao Zhou, Yongjun Li, Guolin Lu, Xiaoyu Huang
DOI: 10.1039/C8PY00004B
Selective oxidation of cellulose, mediated by N-hydroxyphthalimide, under a metal-free environment
Sergiu Coseri, Gabriela Biliuta
DOI: 10.1039/C7PY01710C
You might also like
What precautions should be taken when handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3)?
When handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3), it ...
What precautions should be taken when handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9)?
When handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9), it...
How should waste containing 2-[2-(2-Methoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate (CAS: 62921-74-8) be handled?
Waste containing this compound (CAS: 62921-74-8) should be handled according to ...
How should waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate be handled?
Waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate should be collected i...
How is 5-({4-[(2S,4R)-4-Hydroxy-2-methyltetrahydro-2H-pyran-4-yl]-2-thienyl}sulfanyl)-1-methyl-1,3-dihydro-2H-indol-2-one (CAS: 166882-70-8) typically synthesized?
This compound can be synthesized using a multi-step process involving the conjug...
Are there alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid (CAS: 7312-27-8) in synthesis?
There are several alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid in syn...
How should Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84-9) be stored?
Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84...
How should waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) be handled?
Waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) should be coll...
How is Methyl 5-iodo-2-methylbenzoate (CAS: 103440-54-6) typically synthesized?
Methyl 5-iodo-2-methylbenzoate can be synthesized through the iodination of meth...
How is 5-Chloro[1,2,4]triazolo[1,5-a]pyridine (CAS: 1427399-34-5) typically synthesized?
5-Chloro[1,2,4]triazolo[1,5-a]pyridine is commonly synthesized via the condensat...
Source Journal
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-{2-[4-(2-Methyl-2-propanyl)phenyl]ethoxy}quinazoline structure 4-{2-[4-(2-Methyl-2-propanyl)phenyl]ethoxy}quinazoline structure](https://static.chemtradehub.com/structs/120/120928-09-8-d3db.webp)


![1,2-Diphenyl-4-[2-(phenylsulfinyl)ethyl]-3,5-pyrazolidinedione structure 1,2-Diphenyl-4-[2-(phenylsulfinyl)ethyl]-3,5-pyrazolidinedione structure](https://static.chemtradehub.com/structs/57-/57-96-5-efcc.webp)
