Simple DFT model of clusters embedded in rare gas matrix: Trapping sites and spectroscopic properties of Na embedded in Ar

2004 ◽  
Vol 121 (17) ◽  
pp. 8466 ◽  
Author(s):  
B. Gervais ◽  
E. Giglio ◽  
E. Jacquet ◽  
A. Ipatov ◽  
P.-G. Reinhard ◽  
...  
Keyword(s):  
Spectroscopic Properties ◽  
Rare Gas ◽  
Dft Model ◽  
Trapping Sites

Multiple Trapping Sites for Hydrogen Atoms in Rare Gas Matrices

1960 ◽  
Vol 32 (4) ◽  
pp. 963-971 ◽  
Author(s):  
S. N. Foner ◽  
E. L. Cochran ◽  
V. A. Bowers ◽  
C. K. Jen
Keyword(s):  
Rare Gas ◽  
Hydrogen Atoms ◽  
Multiple Trapping ◽  
Trapping Sites

scholarly journals Theoretical study of “trapping sites” in cryogenic rare gas solids doped with β-dicarbonyl molecules

2019 ◽  
Vol 45 (3) ◽  
pp. 317-324
Author(s):  
G. Rojas-Lorenzo ◽  
M. Lara-Moreno ◽  
A. Gutierrez-Quintanilla ◽  
M. Chevalier ◽  
C. Crépin
Keyword(s):  
Theoretical Study ◽  
Rare Gas ◽  
Trapping Sites

scholarly journals Understanding of matrix embedding: a theoretical spectroscopic study of CO interacting with Ar clusters, surfaces and matrices

2015 ◽  
Vol 17 (26) ◽  
pp. 17159-17168 ◽  
Author(s):  
K. Mahjoubi ◽  
D. M. Benoit ◽  
N.-E. Jaidane ◽  
M. Mogren Al-Mogren ◽  
M. Hochlaf
Keyword(s):  
Density Functional Theory ◽  
Spectroscopic Study ◽  
Density Functional ◽  
Spectroscopic Properties ◽  
Rare Gas ◽  
Dispersion Correction ◽  
Functional Theory ◽  
Matrix Embedding

Through benchmark studies, we explore the performance of PBE density functional theory, with and without Grimme's dispersion correction (DFT-D3), in predicting spectroscopic properties for molecules interacting with rare gas matrices.

Spectroscopic properties of Na clusters embedded in a rare-gas matrix

2005 ◽  
Vol 71 (1) ◽  
Author(s):  
B. Gervais ◽  
E. Giglio ◽  
E. Jacquet ◽  
A. Ipatov ◽  
P.-G. Reinhard ◽  
...  
Keyword(s):  
Spectroscopic Properties ◽  
Rare Gas

Theoretical analysis of alkali metal trapping sites in rare gas matrices

2000 ◽  
Vol 112 (5) ◽  
pp. 2420-2426 ◽  
Author(s):  
Jussi Ahokas ◽  
Toni Kiljunen ◽  
Jussi Eloranta ◽  
Henrik Kunttu
Keyword(s):  
Theoretical Analysis ◽  
Alkali Metal ◽  
Rare Gas ◽  
Trapping Sites
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