Formation and localization of a solvated electron in ground and low-lying excited states of Li(NH3)n and Li(H2O)nclusters: a comparison with Na(NH3)n and Na(H2O)n
Literature Information
Kenro Hashimoto, Kota Daigoku
A theoretical study of the ground and low-lying excited states of Li(NH3)n and Li(H2O)n (n = 1–8) clusters is presented. Their structures, binding energies, vertical ionization energies and vertical transition energies were calculated using ab initio molecular orbital methods at correlated levels. Compared with Na(NH3)n and Na(H2O)n, the incremental binding energies and the spectroscopic energies are found to be almost metal-independent, but solvent-dependent after first-shell closure in both M(NH3)n and M(H2O)n (M = Li and Na) clusters. Autoionization of the alkali atoms occurs via a spatial expansion of unpaired electron distribution extending to outside of the first solvation-shell, irrespective of the combinations of the metal and the solvent. The localization mode of the wave function of the solvated electron was investigated in both the ground and excited states. A change from a one-center diffuse state to a two-center localized state proceeds more quickly against n in M(H2O)n than in M(NH3)n, which is behind the solvent-dependence of the evaluated quantities.
Related Literature
Identifying electrochemical effects in a thermal–electrochemical co-driven system for CO2 capture
Guang X. Liu, Yun S. Yu, Ying T. Hong, Geoff G. X. Wang
DOI: 10.1039/C7CP01035D
Emission behaviours of novel V- and X-shaped fluorophores in response to pH and force stimuli
Hong-Yu Fu, Ning Xu, Yi-Min Pan, Xiao-Lin Lu, Min Xia
DOI: 10.1039/C7CP01281K
A thermodynamic model to predict electron mobility in superfluid helium
Frédéric Aitken, Ferdinand Volino, Luis Guillermo Mendoza-Luna, Klaus von Haeften, Jussi Eloranta
DOI: 10.1039/C7CP03067C
The role of sulfur oxidation in controlling the electronic properties of sulfur-containing host molecules for phosphorescent organic light-emitting diodes
DOI: 10.1039/C7CP00828G
Single-layer MoS2 formation by sulfidation of molybdenum oxides in different oxidation states on Au(111)
Norberto Salazar, Igor Beinik, Jeppe V. Lauritsen
DOI: 10.1039/C7CP00958E
Intrinsic ferromagnetism and quantum anomalous Hall effect in a CoBr2 monolayer
DOI: 10.1039/C7CP02158E
Local pH and effective pKA of weak polyelectrolytes – insights from computer simulations
Lucie Nová, Filip Uhlík, Peter Košovan
DOI: 10.1039/C7CP00265C
Water-repellent hydrophilic nanogrooves
Yu-Hsuan Weng, I-Fan Hsieh, Yu-Jane Sheng
DOI: 10.1039/C7CP01409K
The importance of transport property studies for battery electrolytes: revisiting the transport properties of lithium–N-methyl-N-propylpyrrolidinium bis(fluorosulfonyl)imide mixtures
Thomas Rüther, Mitsuhiro Kanakubo, Adam S. Best, Kenneth R. Harris
DOI: 10.1039/C7CP01272A
Towards improved magnetic fluid hyperthermia: major-loops to diminish variations in local heating
Cristina Munoz-Menendez, Juan M. Ruso, Daniel Baldomir
DOI: 10.1039/C7CP01442B
You might also like
How should waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3) be handled?
Waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3...
How should N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine (CAS: 1318338-47-4) be stored?
N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine should be stored in a tightly sealed c...
What is the market or research trend for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1)?
The market for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1) is...
How should Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) be stored?
Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) ...
What regulatory guidelines apply to 2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3)?
2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3) is regulated under the Glob...
What regulatory guidelines apply to 1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 119462-56-5)?
1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 11946...
Are there alternatives to 5-Fluoro-2-(1-pyrrolidinyl)pyridine (CAS: 1287217-79-1) in synthesis?
Several alternatives can be used in the synthesis of 5-Fluoro-2-(1-pyrrolidinyl)...
What precautions should be taken when handling 1-((2R,3R,4R,5R)-5-((bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-4-hydroxy-3-methoxytetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione (CAS: 153631-19-7)?
Proper personal protective equipment (PPE) must be worn when handling this compo...
What precautions should be taken when handling 6-Bromoimidazo[1,2-a]pyridin-8-amine (CAS: 676371-00-9)?
When handling 6-Bromoimidazo[1,2-a]pyridin-8-amine, it is important to wear appr...
Are there alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochloride (CAS: 1049740-22-8) in synthesis?
Alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochlo...
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-(Heptyloxy)phenyl]boronic acid structure [4-(Heptyloxy)phenyl]boronic acid structure](https://static.chemtradehub.com/structs/136/136370-19-9-ad33.webp)



