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Structural and electronic studies of Ga 3 As 3 , Ga 4 As 3 , and Ga 3 As 4
Author(s) -
Piquini P.,
Canuto S.,
Fazzio A.
Publication year - 1994
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.560520851
Subject(s) - ionization , electron affinity (data page) , ionization energy , ab initio , electronic correlation , chemistry , ab initio quantum chemistry methods , electron , atomic physics , electronic structure , molecular physics , computational chemistry , physics , molecule , ion , quantum mechanics , organic chemistry
Ab‐initio self‐consistent‐field calculations are performed on Ga 3 As 3 , Ga 3 As 4 , and Ga 4 As 3 clusters. Geometries, electron affinities, ionization potentials, and bondings are analyzed for these clusters. Geometry optimizations using analytic energy gradients followed by single point MP 2 calculations are performed to decide for the equilibrium structure. The alternation pattern observed for the ionization potential and electron affinity are verified for these clusters after correlation energy is included. Our results are compared with previous theoretical and experimental calculations. © 1994 John Wiley & Sons, Inc.