A quantum Monte Carlo study on electron correlation in all-metal aromatic clusters MAl4− (M = Li, Na, K, Rb, Cu, Ag and Au)
Literature Information
Bráulio Gabriel A. Brito, J. N. Teixeira Rabelo, Ladir Cândido
Using fixed-node diffusion quantum Monte Carlo (FN-DMC) simulation we investigate the electron correlation in all-metal aromatic clusters MAl4− (with M = Li, Na, K, Rb, Cu, Ag and Au). The electron detachment energies and electron affinities of the clusters are obtained. The vertical electron detachment energies obtained from the FN-DMC calculations are in very good agreement with the available experimental results. Calculations are also performed within the Hartree–Fock approximation, density-functional theory (DFT), and the couple-cluster (CCSD(T)) method. From the obtained results, we analyse the impact of the electron correlation effects in these bimetallic clusters and find that the correlation of the valence electrons contributes significantly to the detachment energies and electron affinities, varying between 20% and 50% of their total values. Furthermore, we discuss the electron correlation effects on the stability of the clusters as well as the accuracy of the DFT and CCSD(T) calculations in the present systems.
Related Literature
Dynamic and static behavior of the H⋯π and E⋯π interactions in EH2 adducts of benzene π-system (E = O, S, Se and Te), elucidated by QTAIM dual functional analysis
Satoko Hayashi, Yuji Sugibayashi, Waro Nakanishi
DOI: 10.1039/C5CP06062A
Self-assembled nanoparticle patterns on carbon nanowall surfaces
N. V. Suetin, S. A. Evlashin, A. V. Egorov, K. V. Mironovich, S. A. Dagesyan, L. V. Yashina, E. A. Goodilin, V. A. Krivchenko
DOI: 10.1039/C6CP01638C
Life of superoxide in aprotic Li–O2 battery electrolytes: simulated solvent and counter-ion effects
J. Scheers, D. Lidberg, Z. Futera
DOI: 10.1039/C5CP08056H
Structural determination of niobium-doped silicon clusters by far-infrared spectroscopy and theory
Xiaojun Li, Pieterjan Claes, Marko Haertelt, Peter Lievens, Ewald Janssens
DOI: 10.1039/C5CP07298K
Spectroscopic properties and location of the Ce3+ energy levels in Y3Al2Ga3O12 and Y3Ga5O12 at ambient and high hydrostatic pressure
S. Mahlik, A. Lazarowska, J. Ueda, S. Tanabe, M. Grinberg
DOI: 10.1039/C5CP07732J
Kinetics of the ClO + HO2 reaction over the temperature range T = 210–298 K
Michael K. M. Ward, David M. Rowley
DOI: 10.1039/C5CP07329D
Femtosecond to nanosecond excited state dynamics of vapor deposited copper phthalocyanine thin films
Benjamin W. Caplins, Tyler K. Mullenbach, Russell J. Holmes, David A. Blank
DOI: 10.1039/C6CP00958A
Bayesian inference of protein ensembles from SAXS data
L. D. Antonov, W. Boomsma, T. Hamelryck
DOI: 10.1039/C5CP04886A
Effect of environment on iodine oxidation state and reactivity with aluminum
Dylan K. Smith, Jena McCollum, Michelle L. Pantoya
DOI: 10.1039/C5CP06998J
Dissipative particle dynamics simulation study of poly(2-oxazoline)-based multicompartment micelle nanoreactor
Christina Clare Fisher
DOI: 10.1039/C5CP07100C
You might also like
What are the main uses of 1-(3-Aminophenyl)-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-(2-pyridinyl)-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]urea (CAS: 155412-88-7)?
This compound is mainly used as an intermediate in the synthesis of antipsychoti...
How should waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 19132-12-8) be handled?
Waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 191...
What regulatory guidelines apply to 2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 2007919-81-3)?
2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 20079...
What is N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0)?
N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0) is a chemical compound with...
What is 5-Chloro-2-hydroxybenzoic acid (CAS: 321-14-2)?
5-Chloro-2-hydroxybenzoic acid, also known as 5-chlorosalicylic acid, is an arom...
What precautions should be taken when handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6)?
When handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6), it is important to u...
What are the physical and chemical properties of Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid (CAS: 281655-32-1)?
Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid is a white crystalline solid ...
What are the main uses of 4-Amino-5-bromo-2-pyridinecarboxylic acid (CAS: 1363381-01-4)?
4-Amino-5-bromo-2-pyridinecarboxylic acid is primarily used as a precursor in th...
What precautions should be taken when handling (S)-tert-butyl 2-((2-(4-bromophenyl)-2-oxoethyl)carbamoyl)pyrrolidine-1-carboxylate (CAS: 1007881-98-2)?
Handling this compound should be done with personal protective equipment (PPE) i...
What precautions should be taken when handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one (CAS: 688363-73-7)?
When handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one, use prop...
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.










![6-Benzyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridin-3(2H)-one structure 6-Benzyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridin-3(2H)-one structure](https://static.chemtradehub.com/structs/909/909187-64-0-f54f.webp)
![Methyl 4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)bicyclo[2.2.2]octane-1-carboxylate structure Methyl 4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)bicyclo[2.2.2]octane-1-carboxylate structure](https://static.chemtradehub.com/structs/943/943845-74-7-b7e5.webp)


![2,6-Bis({(2R)-2-[hydroxy(diphenyl)methyl]-1-pyrrolidinyl}methyl)-4-methylphenol structure 2,6-Bis({(2R)-2-[hydroxy(diphenyl)methyl]-1-pyrrolidinyl}methyl)-4-methylphenol structure](https://static.chemtradehub.com/structs/877/877395-58-9-70bf.webp)