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The translationally-invariant coupled cluster method in coordinate space
(Elsevier Science, 2000-05)
We study a formulation of the translationally-invariant coupled cluster method in coordinate space. Previous calculations in configuration space showed poor convergence, a problem that the new formulation is expected to ...
Rotational relaxation of H2S by collision with He
(EDP Sciences, 2020)
Estudo teórico e análise do crescimento de clusters de sódio-potássio por algoritmo genético e cálculos de química quântica
(Universidade Federal de Minas GeraisUFMG, 2014-07-30)
Particle aggregates which properties, at nanometric scale, embrace from those presented by its individual atoms or molecules to those presented at the bulk limit are referred to as clusters. These compounds may be considered ...
Combining cosmological constraints from cluster counts and galaxy clustering
(2015-01-01)
Present and future large scale surveys offer promising probes of cosmology. For example the Dark Energy Survey (DES) is forecast to detect ~300 millions galaxies and thousands clusters up to redshift ~1.3. I here show ...
On the stability and chemical bond of noble gas halide cations NgX+ (Ng = He – Rn; X = F – I)
(John Wiley and Sons Inc, 2020-10-24)
Despite the belief that noble gases (Ng) are completely inert and cannot form stable molecules, a variety of Ng compounds have been reported under laboratory conditions and others were recently detected in the interstellar ...
Thermodynamic self-consistency issues related to the Cluster Variation Method: The case of the BCC Cr-Fe (Chromium-Iron) system
(PERGAMON-ELSEVIER SCIENCE LTD, 2008)
The Cluster Variation Method (CVM), introduced over 50 years ago by Prof. Dr. Ryoichi Kikuchi, is applied to the thermodynamic modeling of the BCC Cr-Fe system in the irregular tetrahedron approximation, using experimental ...
Spin-orbit effect into isomerization barrier of small gold clusters. O-h <-> d-2h fluxionality of the au-6(2+) cluster investigated by relativistic methods
(2017)
The O-h-[Au-6](2+) cluster exhibits an open-shell 1s(2)1p(2) which trend to a more stable D-2h isomer in 31.5 kcal/mol, as observed in the experimental [Au-6{PC6H4Me-o) pH(2)}(6)] cluster. By taking into account the ...