THEORETICAL-STUDY OF ACETYLENE PAILADIUM AND ETHYLENE PALLADIUM COMPLEXES

Authors
GARCIACUESTA I DEMERAS AS NEBOTGIL I
Citation
I. Garciacuesta et al., THEORETICAL-STUDY OF ACETYLENE PAILADIUM AND ETHYLENE PALLADIUM COMPLEXES, Molecular physics, 78(6), 1993, pp. 1449-1460
Citations number
47
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Molecular physics → ACNP
ISSN journal
00268976
Volume
78
Issue
6
Year of publication
1993
Pages
1449 - 1460
Database
ISI
SICI code
0026-8976(1993)78:6<1449:TOAPAE>2.0.ZU;2-4
Abstract
The pi-coordinated interaction of a palladium atom with acetylene and ethylene is investigated through theoretical calculations, including e lectron correlation effects. The interaction is analysed as a van der Waals one and it is concluded that the ground state of PdC2H2 and PdC2 H4 molecules are bound by 48-93 kJ mol-1 and 85.85 kJ mol-1 relative t o the ground state of the Pd (1S) atom, C2H2 (1SIGMA(g)) and C2H4 (1A( g)) molecules. A comparison with experimental results for this system is presented.