Premium
Electronic structure of small copper clusters
Author(s) -
Miyoshi Eisaku,
Tatewaki Hiroshi,
Nakamura Takashi
Publication year - 1983
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.560230410
Subject(s) - copper , linear combination of atomic orbitals , electronic structure , atomic physics , ionization energy , ab initio , chemistry , excited state , superposition principle , basis set , bond length , ionization , ab initio quantum chemistry methods , molecular physics , computational chemistry , crystallography , physics , molecule , density functional theory , crystal structure , quantum mechanics , ion , organic chemistry
An all‐electron ab initio LCAO ‐ MO SCF calculation has been carried out for the electronic structure of small copper clusters (Cu n , n = 2–6). The basis set superposition error occurring in the calculation, the equilibrium configuration of Cu 3 , the bond energy in the clusters, and the localized d ‐hole in excited and ionized states of Cu 2 are closely examined.
Accelerating Research
Robert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom
Address
John Eccles HouseRobert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom