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On the binding of carbonyl to a single palladium atom
- Source :
-
Chemical Physics Letters . May2003, Vol. 373 Issue 1/2, p131. 5p. - Publication Year :
- 2003
-
Abstract
- All-electron CCSD(T), QCISD(T) and MP4(SDQ) calculations including relativistic effects via the use of the IORAmm Hamiltonian have been performed for PdCO. The optimized molecular geometry is in nice agreement with the recently obtained experimental data. The Pd–CO bond dissociation energy is estimated to be 38.8 kcal/mol. The vibrational spectrum of PdCO is calculated and a reassessment of the experimental datum for the frequency of bending mode is suggested. [Copyright &y& Elsevier]
- Subjects :
- *CARBONYL compounds
*VIBRATIONAL spectra
Subjects
Details
- Language :
- English
- ISSN :
- 00092614
- Volume :
- 373
- Issue :
- 1/2
- Database :
- Academic Search Index
- Journal :
- Chemical Physics Letters
- Publication Type :
- Academic Journal
- Accession number :
- 9712546
- Full Text :
- https://doi.org/10.1016/S0009-2614(03)00545-1