A reassessment of electron-gas density-functional calculations of short range repulsive potentials for rare gas atoms

1994 ◽  
Vol 188 (2-3) ◽  
pp. 205-220 ◽  
Author(s):  
Carl Nyeland ◽  
J.Peter Toennies
Keyword(s):  
Density Functional Calculations ◽  
Short Range ◽  
Density Functional ◽  
Electron Gas ◽  
Rare Gas ◽  
Gas Density ◽  
Repulsive Potentials ◽  
Rare Gas Atoms

scholarly journals The short range interactions between two rare gas atoms

Pramana ◽  
1979 ◽  
Vol 12 (1) ◽  
pp. 9-18 ◽  
Author(s):  
K L Sebastian ◽  
A K Chandra
Keyword(s):  
Short Range ◽  
Rare Gas ◽  
Rare Gas Atoms

AB INITIO AND DFT STUDY OF NON-COVALENT INTERACTIONS BETWEEN RARE GAS ATOMS AND AROMATIC RINGS

2013 ◽  
Vol 12 (03) ◽  
pp. 1350012 ◽  
Author(s):  
CHENG CHENG ◽  
MIN ZHANG ◽  
LI SHENG
Keyword(s):  
Ab Initio ◽  
Weak Interaction ◽  
Density Functional ◽  
Nbo Analysis ◽  
Basis Sets ◽  
Rare Gas ◽  
Aromatic Rings ◽  
Functional Theory ◽  
Rare Gas Atoms ◽  
Non Covalent Interactions

In this paper, the weak interaction between aromatic rings (ARs) and rare gas (Rg) atoms has been studied using ab initio calculation and density functional theory (DFT). The augmented Dunning basis sets were used, and the convergence test was performed up to aug-cc-pV5Z. Among the computationally feasible methods, ωB97XD performed the best for these non-covalent systems. NBO analysis was performed to investigate the nature of the Rg/AR interactions. In this type of weak interaction, the induced and instantaneous dipole and charge transfer character both contribute to the interaction energies and equilibrium distances.

scholarly journals Rare Gas Adsorption to Silver-Exchanged Zeolites

2015 ◽  
Vol 2015 ◽  
pp. 1-6
Author(s):  
Qian Wang ◽  
Shulong Wen ◽  
Fanhua Hao ◽  
Zheng Huang ◽  
Shuming Peng
Keyword(s):  
Charge Density ◽  
Density Functional ◽  
Gas Adsorption ◽  
Local Density ◽  
Rare Gas ◽  
Honeycomb Lattice ◽  
Generalized Gradient ◽  
Electric Charge Density ◽  
Rare Gas Atoms ◽  
The Relationship

The adsorption of rare gas atoms to silver aluminosilicate has been investigated using density functional theory (DFT) with the local density approximation, generalized gradient approximation, and dispersion correction. The adsorption energies of rare gas atoms to the honeycomb lattice of silver aluminosilicate were calculated, and the results are discussed. The relationship between the electric charge density distribution and the adsorption energy is discussed. It indicates that the xenon atom has the most electrons to affect the van der Waals dispersion, so it has the highest minimum charge density, strongest polarization, most spacious spherical scope, and most favorable adsorption on silver zeolites.

scholarly journals Nature of the interaction between rare gas atoms and transition metal doped silicon clusters: the role of shielding effects

2015 ◽  
Vol 17 (27) ◽  
pp. 17584-17591 ◽  
Author(s):  
Vu Thi Ngan ◽  
Ewald Janssens ◽  
Pieterjan Claes ◽  
André Fielicke ◽  
Minh Tho Nguyen ◽  
...  
Keyword(s):  
Density Functional ◽  
Shielding Effect ◽  
Rare Gas ◽  
Silicon Clusters ◽  
Doped Silicon ◽  
Rare Gas Atoms ◽  
Metal Doped ◽  
Cu And Zn ◽  
Shielding Effects

Density functional calculations and mass spectrometry reveal the role of a shielding effect from s-character electrons in the complexation between rare gas (Ar, Xe) and SinMn+ (n = 6–10), Si7TM+ (TM = Cr, Mn, Cu and Zn).

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