Theoretical investigations of the structures and binding energies of Ben and Mgn(n=3–5) clusters
作者： Timothy J. Lee , Alistair P. Rendell , Peter R. Taylor
DOI: 10.1063/1.458570
关键词: Electronic structure 、 Configuration interaction 、 Multireference configuration interaction 、 Coupled cluster 、 Complete active space 、 Electron configuration 、 Cluster (physics) 、 Binding energy 、 Chemistry 、 Atomic physics
摘要: Researchers determined the equilibrium geometries and binding energies of Be Mg trimers, tetramers pentamers using single double excitation coupled cluster (CCSD) complete active space self-consistent-field (CASSCF) multireference configuration interaction (MRCI) wave functions in conjunction with extended atomic basis sets. Best estimates are 24, 83 110 kcal/mole for Be3, Be4 Be5; 9, 31 41 Mg3, Mg4 Mg5, respectively. A comparison MRCI CCSD results shows that even best single-reference approach (limited to excitations) is not capable quantitative accuracy determining clusters.
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