dorsal/arxiv
View SchemaEquilibrium geometries of low-lying isomers of some Li clusters, within Hartree-Fock theory plus bond order or MP2 correlation corrections
| Authors | A. Grassi, G. M. Lombardo, G. G. N. Angilella, N. H. March, R. Pucci |
|---|---|
| Categories | |
| ArXiv ID | physics/0404144 |
| URL | https://arxiv.org/abs/physics/0404144 |
| DOI | 10.1063/1.1729954 |
| Journal | J. Chem. Phys. 120 (2004) 11615 |
Abstract
In a recent study by Kornath et al. [J. Chem. Phys. 118 (2003) 6957], the Li_n clusters with n=2, 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 Hartree-Fock theory, plus low-order Moeller-Plesset perturbation corrections. To check against the above study of Kornath et al., as a by-product 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 Li_n clusters for (i) ground-state energy, (ii) HOMO-LUMO energy gap, (iii) dissociation energy, and (iv) Hartree-Fock eigenvalue sum. The role of electron correlation in distinguishing between low-lying 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 Li_8. In particular, it is shown that Hartree-Fock theory plus bond order correlations does account for the experimentally observed symmetry T_d symmetry for Li_8.
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"abstract": "In a recent study by Kornath et al. [J. Chem. Phys. 118 (2003) 6957], the\nLi_n clusters with n=2, 4 and 8 have been isolated in argon matrices at 15 K\nand characterized by Raman spectroscopy. This has prompted us to carry out a\ntheoretical study on such clusters up to n=10, using Hartree-Fock theory, plus\nlow-order Moeller-Plesset perturbation corrections. To check against the above\nstudy of Kornath et al., as a by-product we have made the same approximations\nfor n=6 and 8 as we have for n=10. This has led us to emphasize trends with n\nthrough the Li_n clusters for (i) ground-state energy, (ii) HOMO-LUMO energy\ngap, (iii) dissociation energy, and (iv) Hartree-Fock eigenvalue sum. The role\nof electron correlation in distinguishing between low-lying isomers is plainly\ncrucial, and will need a combination of experiment and theory to obtain\ndecisive results such as that of Kornath et al. for Li_8. In particular, it is\nshown that Hartree-Fock theory plus bond order correlations does account for\nthe experimentally observed symmetry T_d symmetry for Li_8.",
"arxiv_id": "physics/0404144",
"authors": [
"A. Grassi",
"G. M. Lombardo",
"G. G. N. Angilella",
"N. H. March",
"R. Pucci"
],
"categories": [
"physics.chem-ph",
"physics.atm-clus"
],
"doi": "10.1063/1.1729954",
"journal_ref": "J. Chem. Phys. 120 (2004) 11615",
"title": "Equilibrium geometries of low-lying isomers of some Li clusters, within Hartree-Fock theory plus bond order or MP2 correlation corrections",
"url": "https://arxiv.org/abs/physics/0404144"
},
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