Extended floating spherical gaussian basis sets for molecules. Generation procedure and result for H2O

1984 ◽  
Vol 105 (2) ◽  
pp. 167-170 ◽  
Author(s):  
Ludwik Adamowicz ◽  
Rodney J. Bartlett
Keyword(s):  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Generation Procedure

Kinetically balanced geometric Gaussian basis sets for relativistic atoms

1990 ◽  
Vol 93 (3) ◽  
pp. 1829-1833 ◽  
Author(s):  
A. K. Mohanty ◽  
E. Clementi
Keyword(s):  
Basis Sets ◽  
Gaussian Basis Sets

Relativistic Gaussian basis sets for molecular calculations: H–Xe

2001 ◽  
Vol 115 (8) ◽  
pp. 3561-3565 ◽  
Author(s):  
Toshikatsu Koga ◽  
Hiroshi Tatewaki ◽  
Osamu Matsuoka
Keyword(s):  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Molecular Calculations

Estimating the adsorption energy of element 113 on a gold surface

Open Physics ◽  
2013 ◽  
Vol 11 (11) ◽  
Author(s):  
Alexander Rusakov ◽  
Yuriy Demidov ◽  
Andréi Zaitsevskii
Keyword(s):  
Adsorption Energy ◽  
Cluster Size ◽  
Density Functional ◽  
Gold Surface ◽  
Gold Clusters ◽  
Basis Sets ◽  
Energy Estimates ◽  
First Principle ◽  
Gaussian Basis Sets ◽  
Functional Theory

AbstractWe report first-principle based studies of element 113 (E113) interactions with gold aimed primarily at estimating the adsorption energy in thermochromatographic experiments. The electronic structure of E113-Aun systems was treated within the accurate shape-consistent small core relativistic pseudopotential framework at the level of non-collinear relativistic density functional theory (RDFT) with specially optimised Gaussian basis sets. We used gold clusters with up to 58 atoms to simulate the adsorption site on the stable Au(111) surface. Stabilization of the E113-Aun binding energy and the net Bader charge of E113 and the neighboring Au atoms with respect to n indicated the cluster size used was appropriate. The resulting adsorption energy estimates lie within the 1.0–1.2 eV range, substantially lower than previously reported values.

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