scholarly journals New Medium-size Basis Sets for Rare-gas Atoms

2012 ◽  
Vol 18 (2) ◽  
pp. 89-93 ◽  
Author(s):  
Jan Makarewicz
Keyword(s):  
Basis Sets ◽  
Medium Size ◽  
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 Interactions of C + ( 2 P J ) with rare gas atoms: incipient chemical interactions, potentials and transport coefficients

2018 ◽  
Vol 376 (2115) ◽  
pp. 20170156 ◽  
Author(s):  
William D. Tuttle ◽  
Rebecca L. Thorington ◽  
Larry A. Viehland ◽  
W. H. Breckenridge ◽  
Timothy G.  Wright
Keyword(s):  
Chemical Interaction ◽  
Transport Coefficients ◽  
Basis Set ◽  
Basis Sets ◽  
Rare Gas ◽  
Interatomic Potentials ◽  
Spin Orbit ◽  
Spectroscopic Parameters ◽  
Rare Gas Atoms ◽  
Contour Plots

Accurate interatomic potentials were calculated for the interaction of a singly charged carbon cation, C + , with a single rare gas atom, RG (RG = Ne–Xe). The RCCSD(T) method and basis sets of quadruple-ζ and quintuple-ζ quality were employed; each interaction energy was counterpoise corrected and extrapolated to the basis set limit. The lowest C + ( 2 P ) electronic term of the carbon cation was considered, and the interatomic potentials calculated for the diatomic terms that arise from these: 2 Π and 2 Σ + . Additionally, the interatomic potentials for the respective spin-orbit levels were calculated, and the effect on the spectroscopic parameters was examined. In doing this, anomalously large spin-orbit splittings for RG = Ar–Xe were found, and this was investigated using multi-reference configuration interaction calculations. The latter indicated a small amount of RG → C + electron transfer and this was used to rationalize the observations. This is taken as evidence of an incipient chemical interaction, which was also examined via contour plots, Birge–Sponer plots and various population analyses across the C + -RG series (RG = He–Xe), with the latter showing unexpected results. Trends in several spectroscopic parameters were examined as a function of the increasing atomic number of the RG atom. Finally, each set of RCCSD(T) potentials was employed, including spin-orbit coupling to calculate the transport coefficients for C + in RG, and the results were compared with the limited available data. This article is part of the theme issue ‘Modern theoretical chemistry’.

Long-Term Correlations In Diffusive Motion Of Water Molecules And Rare Gas Atoms In Helium And Argon Aqueous Solutions

2015 ◽  
Vol 60 (8) ◽  
pp. 757-763 ◽  
Author(s):  
V.P. Voloshin ◽  
◽  
G.G. Malenkov ◽  
Yu.I. Naberukhin ◽  
◽  
...  
Keyword(s):  
Aqueous Solutions ◽  
Rare Gas ◽  
Water Molecules ◽  
Diffusive Motion ◽  
Rare Gas Atoms

Scattering of metastable rare gas atoms from solid surfaces

1982 ◽  
Vol 117 (1-3) ◽  
pp. A194
Author(s):  
H. Conrad ◽  
G. Ertl ◽  
J. Küppers ◽  
W. Sesselmann ◽  
B. Woratschek ◽  
...  
Keyword(s):  
Solid Surfaces ◽  
Rare Gas ◽  
Rare Gas Atoms
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