Topological analysis of the charge density response of a Ni4 cluster to a probe H2 molecule
Autor: | J. Guo, R. F. W. Bader, D. E. Ellis, P. J. MacDougall |
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Rok vydání: | 1990 |
Předmět: | |
Zdroj: | Journal of Cluster Science. 1:201-221 |
ISSN: | 1572-8862 1040-7278 |
Popis: | Local density self-consistent field (SCF) discrete variationalXα calculations are performed on a Ni4 tetrahedron interacting with a probe H2 molecule in special geometries. Optimized basis functions generated from the spherically averaged SCF potential are used. Topological charge-density analyses and binding energy calculations are used to study a portion of the energy surface for the approach of the H2 molecule toward the Ni4 tetrahedron. The effect of the H2 molecule on Ni-Ni, Ni-H bonds and changes in the H-H covalent bond are investigated with the help of the ∇ρ field and various data at its critical points. The qualitative relationship between these data and the calculated binding energies is exploited. |
Databáze: | OpenAIRE |
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