ISSN:
1434-6079
Keywords:
31.20.D
;
36.40
Source:
Springer Online Journal Archives 1860-2000
Topics:
Physics
Notes:
Abstract The crucial importance of correlation effects versus delocalization, and their nature in small Alkali clusters is analysed from an ab-initio point of view through a detailed investigation of the Li2 dimer. The role of the external correlation (provided by extended basis sets and large Configuration Interaction calculations) is shown to lower the energy of ionic configurations and to increase their weight in the electronic wavefunction, increasing simultaneously the importance of delocalization versus internal correlation within thes-band. Effective interactions are determined from accurate diabatic calculations on dimers and transfered to clusters via an effective hamiltonian spanned bys orthogonal orbitals. Although not including explicitely thep-band, this model provides results in good agreement with abinitio calculations on Lithium clusters.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01426968
Permalink
