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
Rok vydání:	1990
Předmět:	Field (physics) Chemistry Binding energy Charge density General Chemistry Condensed Matter Physics Topology Biochemistry Covalent bond Tetrahedron Cluster (physics) Molecule General Materials Science Density functional theory Atomic physics
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
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::791d86c94b46751ecb5d9353024c3aa6 https://doi.org/10.1007/bf00702720 Zobrazit plný text záznamu Full text from SpringerLink