Confined helium on Lagrange meshes
Literature Information
D. Baye, J. Dohet-Eraly
The Lagrange-mesh method has the simplicity of a calculation on a mesh and can have the accuracy of a variational method. It is applied to the study of a confined helium atom. Two types of confinement are considered. Soft confinements by potentials are studied in perimetric coordinates. Hard confinement in impenetrable spherical cavities is studied in a system of rescaled perimetric coordinates varying in [0,1] intervals. Energies and mean values of the distances between electrons and between an electron and the helium nucleus are calculated. A high accuracy of 11 to 15 significant figures is obtained with small computing times. Pressures acting on the confined atom are also computed. For sphere radii smaller than 1, their relative accuracies are better than 10−10. For larger radii up to 10, they progressively decrease to 10−3, still improving the best literature results.
Related Literature
Advances in glycoside and oligosaccharide synthesis
Conor J. Crawford
DOI: 10.1039/D3CS00321C
Data-driven discovery of innate immunomodulators via machine learning-guided high throughput screening
Yifeng Tang, Jeremiah Y. Kim, Carman K. M. IP, Azadeh Bahmani, Qing Chen, Matthew G. Rosenberger, Aaron P. Esser-Kahn, Andrew L. Ferguson
DOI: 10.1039/D3SC03613H
Bioorthogonal chemistry for prodrug activation in vivo
Siyong Shen, Pengwei Sun, Zhi Gu, Yifei Bai, Xianglin Wang
DOI: 10.1039/D2CS00889K
Recent advances in point-of-care testing of COVID-19
Sungwoon Lee, Liyan Bi, Hao Chen, Dong Lin, Rongchao Mei, Yixuan Wu, Sang-Woo Joo, Jaebum Choo
DOI: 10.1039/D3CS00709J
Stereoselective RNA reaction with chiral 2′-OH acylating agents
Ryuta Shioi, Lu Xiao, Sayantan Chatterjee
DOI: 10.1039/D3SC03067A
Metal nitrides for seawater electrolysis
Huashuai Hu, Xiaoli Wang, J. Paul Attfield, Minghui Yang
DOI: 10.1039/D3CS00717K
The synthesis and application of crystalline–amorphous hybrid materials
Hao Lan, Jiawei Wang, Liwei Cheng, Dandan Yu, Hua Wang, Lin Guo
DOI: 10.1039/D3CS00860F
Photoswitchable and long-lived seven-membered cyclic singlet diradicals for the bioorthogonal photoclick reaction
Fuqiang Hu, Cefei Zhang, Zhihao Liu, Xinyu Xie, Xiaohu Zhao, Yanju Luo, Jielin Fu, Baolin Li, Changwei Hu, Zhishan Su, Zhipeng Yu
DOI: 10.1039/D3SC03675H
Enantioselective and collective total synthesis of pentacyclic 19-nor-clerodanes
Zhi-Mao Zhang, Junliang Zhang, Quan Cai
DOI: 10.1039/D3SC04335E
You might also like
How should waste containing 6-Chloro-5-(2'-hydroxy-3'-methoxy-4-biphenylyl)-3-(3-methoxyphenyl)-1H-pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione (CAS: 1346607-05-3) be handled?
Waste containing 6-Chloro-5-(2'-hydroxy-3'-methoxy-4-biphenylyl)-3-(3-methoxyphe...
What are the main uses of (3alpha,5alpha)-3-Hydroxypregnane-11,20-dione (CAS: 23930-19-0)?
(3alpha,5alpha)-3-Hydroxypregnane-11,20-dione is primarily used in the pharmaceu...
What is the market or research trend for 4-Amino-6-chloro-2-pyridinecarboxylic acid (CAS: 546141-56-4)?
The market for 4-Amino-6-chloro-2-pyridinecarboxylic acid (CAS: 546141-56-4) is ...
Are there alternatives to (2-Benzoylethyl)trimethylammonium chloride (CAS: 24472-88-6) in synthesis?
Alternatives to (2-Benzoylethyl)trimethylammonium chloride (CAS: 24472-88-6) in ...
Is N-[4-Nitro-3-(trifluoromethyl)phenyl]acetamide (CAS: 393-12-4) safe?
N-[4-Nitro-3-(trifluoromethyl)phenyl]acetamide (CAS: 393-12-4) is generally safe...
Are there alternatives to [(4R,5R,6S)-5-hydroxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl dihydrogen phosphate (CAS: 39679-56-6) in synthesis?
Alternative reagents such as other phosphates or similar functional groups can b...
Are there alternatives to N,N'-Bis(3-aminopropyl)-1,3-propanediamine (CAS: 4605-14-5) in synthesis?
There are alternatives to N,N'-Bis(3-aminopropyl)-1,3-propanediamine (CAS: 4605-...
What precautions should be taken when handling Aluminium trihexadecanoate (CAS: 555-35-1)?
When handling Aluminium trihexadecanoate, it is important to use appropriate per...
What is (1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetic acid (CAS: 52188-11-1)?
(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetic acid is a chemical compound ...
Are there alternatives to 5,5-dimethyloxolan-2-one (CAS: 3123-97-5) in synthesis?
Several alternatives to 5,5-dimethyloxolan-2-one (CAS: 3123-97-5) can be used in...
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.










![2-Methyl-2-propanyl (2E)-5-chloro-2-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]pentanoate structure 2-Methyl-2-propanyl (2E)-5-chloro-2-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]pentanoate structure](https://static.chemtradehub.com/structs/122/1225232-42-7-ee03.webp)

![4-{[4-(Trifluoromethoxy)benzyl]oxy}benzonitrile structure 4-{[4-(Trifluoromethoxy)benzyl]oxy}benzonitrile structure](https://static.chemtradehub.com/structs/103/1036629-63-6-2172.webp)
-1,2-cyclohexanediamine structure N,N'-Bis[3-(2-methoxyphenyl)-2-hydroxybenzyl](1R,2R)-1,2-cyclohexanediamine structure](https://static.chemtradehub.com/structs/928/928769-12-4-a4f0.webp)
