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Electron localization in anionic and cationic clusters
Author(s) -
Rao B. K.,
Jena P.
Publication year - 1988
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.560340833
Subject(s) - chemistry , electron affinity (data page) , atomic physics , mulliken population analysis , cluster (spacecraft) , electron , molecular orbital , atomic orbital , ionization , adiabatic process , ionization energy , ground state , dissociation (chemistry) , population , molecular physics , ion , physics , computational chemistry , molecule , density functional theory , quantum mechanics , demography , organic chemistry , sociology , programming language , computer science
The ground state energetics and equilibrium geometries of neutral and positively and negatively charged clusters of Li 3 , Li 2 H, Li 2 Na, Li 2 Mg, and Na 2 Li have been obtained from a self‐consistent field‐linear combination of atomic orbitals‐molecular orbital calculations within the Hartree–Fock approximation. The correlation energies are included perturbatively using the Möller–Plesset scheme up to the fourth order. The geometries of all negatively charged clusters are found to be linear with bond lengths that are, in general, larger than their neutral or cationic counterparts. The adiabatic electron affinities and ionization potentials are calculated and compared with earlier theoretical results. The addition of an electron to the neutral cluster is found to stabilize the cluster further against dissociation. The spatial distribution of the electrons in these clusters is studied to determine the extent to which electrons added or taken out are localized in the clusters. Mulliken population analysis is also used to elaborate the charge state of the anionic and cationic clusters.