Title 



Equilibrium geometries of lowlying isomers of some Li clusters, within HartreeFock theory plus bond order or MP2 correlation corrections
 
Author 



 
Abstract 



In a recent study by Kornath et al. [J. Chem. Phys. 118, 6957 (2003)], the Lin clusters with n 52, 4, and 8 have been isolated in argon matrices at 15 K and characterized by Raman spectroscopy. This has prompted us to carry out a theoretical study on such clusters up to n = 10, using HartreeFock theory, plus loworder MollerPlesset perturbation corrections. To check against the above study of Kornath et al., as a byproduct we have made the same approximations for n = 6 and 8 as we have for n = 10. This has led us to emphasize trends with n through the Lin clusters for (i) groundstate energy, (ii) HOMOLUMO energy gap, (iii) dissociation energy, and (iv) Hartree Fock eigenvalue sum. The role of electron correlation in distinguishing between lowlying isomers is plainly crucial, and will need a combination of experiment and theory to obtain decisive results such as that of Kornath et al. for Li8. In particular, it is shown that HartreeFock theory plus bond order correlations does account for the experimentally observed symmetry Td symmetry for Li8. (C) 2004 American Institute of Physics.   
Language 



English
 
Source (journal) 



The journal of chemical physics.  New York, N.Y.  
Publication 



New York, N.Y. : 2004
 
ISSN 



00219606
 
Volume/pages 



120:24(2004), p. 1161511620
 
ISI 



000221907800033
 
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