About this Physics and Astronomy article

Ab initio study of the CuPt~3~ cluster with H~2~ interaction by A. Anguiano; A. Cruz; V. Bertin; E. Poulain; S. Castillo is a Physics and Astronomy article available to read on EtoBox.

## Abstract The CuPt~3~ cluster with H~2~ interaction was studied by means of Hartree–Fock self‐consistent field (HF‐SCF) and multiconfigurational SCF plus variational and multireference second‐order Möller–Plesset perturbational configuration interaction (CIPSI) calculations, using relativistic core potentials. The CuPt~3~‐H~2~ interaction was carried out in C~s~ symmetry for both: the H~2~ in the C~s~ reflecting plane and bisected by the C~s~ reflecting plane. The valence electronic configuration and energy separation of the three low‐lying states of CuPt~3~ tetrahedral pyramid cluster was determined: ^2^A′′, ^2^A′, and ^4^A′ electronic states. We found that the (^2^A′′) ground state captures and dissociates H~2~ without energy barriers only by a Pt vertex of the CuPt~3~ cluster. Also, the CuPt~3~ cluster, in its (^2^A′) first excited state, by the Cu or Pt center can capture and dissociate the H~2~ molecule. Meanwhile, the same state for the CuPt~2~ and Pt~3~ face can capture and break H~2~. We have found that CuPt~3~ cluster in its (^4^A′) second excited state spontaneously activates and breaks the hydrogen molecule, with some exception, when H~2~ is approaching to a copper ver

Author

A. Anguiano; A. Cruz; V. Bertin; E. Poulain; S. Castillo

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0020-7608)

Published

2002

Language

EN

Field

Physics and Astronomy (Physical Sciences)