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A theoretical study of alkali metal atomic clusters: From Li n to Cs n ( n = 2–8)
Author(s) -
Florez Elizabeth,
Fuentealba Patricio
Publication year - 2008
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21906
Subject(s) - alkali metal , adiabatic process , chemistry , electron affinity (data page) , ionization energy , atomic physics , dipole , atomic number , ionization , metal , binding energy , periodic table , electron , table (database) , quantum chemical , ion , thermodynamics , physics , molecule , quantum mechanics , organic chemistry , computer science , data mining
A theoretical study of the electronic structure of the first members of the alkali metal atomic clusters series Li n to Cs n ( n = 2–8) has been done. The geometries of some isomers of the neutral, positive, and negative charged clusters have been determined. Some important properties have also been calculated: atomic binding energies, vertical and adiabatic ionization potentials, vertical and adiabatic electron affinities, static dipole polarizabilities, and energy gaps. Whenever possible they have been compared with experimental values yielding a reasonable agreement which supports some new values as reliable predictions. The data have been discussed in light of the periodic table of elements trends. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
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