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Theoretical study of interaction of small clusters of IrPt with H 2
Author(s) -
de la Portilla C.,
Cruz A.,
LunaGarcía H.,
Poulain E.,
Bertin V.,
Castillo S.
Publication year - 2000
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 - 10.1002/1097-461x(2000)80:4/5<657::aid-qua14>3.0.co;2-f
Subject(s) - trimer , dimer , chemistry , bimetallic strip , ground state , cluster (spacecraft) , ab initio , configuration interaction , electronic structure , hydrogen bond , molecule , atomic physics , computational chemistry , metal , physics , organic chemistry , computer science , programming language
The study of the interaction of small clusters of IrPt with H 2 is reported here through ab initio multiconfiguration self‐consistent field (MC‐SCF) calculations, plus extensive multireference configuration interaction (MR‐CI), in its variational and perturbative modes. These calculations provide a cluster model for the activation of hydrogen by IrPt bimetallic catalysts. First, we studied the IrPt dimer interaction with H 2 . The five lowest states of the IrPt dimer are: 2 Σ + , 2 Δ xy , 4 Π yz , 4 Σ + , and 4 Δ xy . For the IrPt dimer interaction with H 2 , we found that the IrPt dimer for both metal sides is able to capture the H 2 molecule without any activation barriers, relaxing the H–H bond. The IrPt 2 trimer interaction with H 2 was also studied. The ground and the lowest states of the IrPt 2 trimer are a 4 A 1 electronic state and a 4 B 2 electronic state, respectively. We found that for both metal sides, the IrPt 2 cluster in its ground 4 A 1 and the low‐lying 4 B 2 electronic states can spontaneously capture and break the hydrogen molecule. Large H–H relaxation is obtained and no activation barriers were found. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 80: 657–663, 2000