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Self‐Consistent‐Field potential‐energy surfaces for hydrogen atom pairs within small palladium clusters
Author(s) -
Anchell James,
Gutowski Maciej,
Nichols Jeff,
Simons Jack
Publication year - 1992
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560410605
Subject(s) - palladium , atom (system on chip) , chemistry , octahedron , ab initio , atomic physics , cluster (spacecraft) , hydrogen , interatomic potential , ab initio quantum chemistry methods , hydrogen atom , electronic structure , molecular physics , crystallography , computational chemistry , molecular dynamics , crystal structure , physics , molecule , group (periodic table) , biochemistry , organic chemistry , computer science , programming language , embedded system , catalysis
An ab initio electronic structure study is presented of hydrogen–hydrogen interactions in an electronic environment perturbed by the presence of palladium atom clusters. In particular, we investigated changes in the interatomic potential when the atomic centers are trapped inside an fcc palladium octahedral hole and when they are separated from each other by a (111) plane of palladium atoms. The (111) plane was modeled with a cluster of three palladium atoms. Self‐consistent field ( SCF ) level calculations were performed, and palladium atom pseudopotentials were employed to make the systems studied computationally tractable. For pairs of atoms placed within the octahedral hole, various lines of approach were considered [along the (100), (110), and (111) directions]. Lattice deformations and electronic excitations were examined for their effect on the interatomic potential.