Ab Initio Configuration Interaction Study of Electronic and Geometric Structure of Alkali Metal Clusters

1989 ◽  
pp. 79-91
Author(s):  
Piercarlo Fantucci ◽  
Vlasta Bonačić-Koutecký ◽  
Jaroslav Koutecký
Keyword(s):  
Alkali Metal ◽  
Ab Initio ◽  
Configuration Interaction ◽  
Geometric Structure ◽  
Metal Clusters ◽  
Interaction Study ◽  
Alkali Metal Clusters

Ab initio GWquasiparticle calculation of small alkali-metal clusters

2002 ◽  
Vol 65 (24) ◽  
Author(s):  
Soh Ishii ◽  
Kaoru Ohno ◽  
Yoshiyuki Kawazoe ◽  
Steven G. Louie
Keyword(s):  
Alkali Metal ◽  
Ab Initio ◽  
Metal Clusters ◽  
Alkali Metal Clusters

Systematicab initioconfiguration-interaction study of alkali-metal clusters: Relation between electronic structure and geometry of small Li clusters

1987 ◽  
Vol 35 (18) ◽  
pp. 9437-9450 ◽  
Author(s):  
I. Boustani ◽  
W. Pewestorf ◽  
P. Fantucci ◽  
V. Bonaić-Koutecký ◽  
J. Koutecký
Keyword(s):  
Electronic Structure ◽  
Alkali Metal ◽  
Metal Clusters ◽  
Interaction Study ◽  
Alkali Metal Clusters

Control of wavepacket dynamics in mixed alkali metal clusters by optimally shaped fs pulses

2001 ◽  
Vol 16 (1) ◽  
pp. 127-131 ◽  
Author(s):  
A. Bartelt ◽  
S. Minemoto ◽  
C. Lupulescu ◽  
Š. Vajda ◽  
L. Wöste
Keyword(s):  
Alkali Metal ◽  
Metal Clusters ◽  
Mixed Alkali ◽  
Wavepacket Dynamics ◽  
Alkali Metal Clusters

Combined Experimental and Ab Initio Multireference Configuration Interaction Study of the Resonant Inelastic X-ray Scattering Spectrum of CO2

2014 ◽  
Vol 118 (35) ◽  
pp. 20163-20175 ◽  
Author(s):  
Dimitrios Maganas ◽  
Paw Kristiansen ◽  
Laurent-Claudius Duda ◽  
Axel Knop-Gericke ◽  
Serena DeBeer ◽  
...  
Keyword(s):  
Ab Initio ◽  
Configuration Interaction ◽  
Interaction Study ◽  
X Ray ◽  
X Ray Scattering ◽  
Scattering Spectrum ◽  
Ray Scattering

The symmetric group and the method of diatomics in molecules: an application to small lithium clusters

1973 ◽  
Vol 333 (1592) ◽  
pp. 69-87 ◽  
Keyword(s):  
Alkali Metal ◽  
Symmetric Group ◽  
Metal Clusters ◽  
Basis Functions ◽  
Basis Set ◽  
Irreducible Representations ◽  
Secular Equations ◽  
Alkali Metal Clusters ◽  
Lithium Clusters

A new ‘most economical’ algorithm for the construction of diatomics in molecules secular equations is described. The method does not require the basis functions to be written down explicitly, since overlap may be factored out of the equations entirely. The theory is presented in detail for the particular case of homogeneous alkali metal clusters. A knowledge of the irreducible representations of the symmetric group for the Jahn-Serber basis set is necessary. The irreducible representations are derived by a genealogical procedure. Some preliminary calculations are presented for the molecules Li 3 through Li 6 , Li + 3 and Li + 4 . The lithium clusters are found to be stable with respect to all possible dissociations, and the i.ps of Li 3 and Li 4 are in agreement with the trends for the species Na 3 , Na 4 , K 3 , K 4 , etc., whose i.ps have been measured experimentally.

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