DOI: 10.1063/1.449035. An effective core potential study of the mono- and tetracarbonyls of Ni, Pd, and Pt

An effective core potential study of the mono- and tetracarbonyls of Ni, Pd, and Pt

10.1063/1.449035

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Effective core potentials (ECP’s) are used to determine SCF equilibrium geometries and properties of the mono- and tetracarbonyls of nickel, palladium, and platinum. For Pd and Pt, potentials including relativistic effects are employed. Electron correlation effects on metal–carbon and carbon–oxygen bond lengths are evaluated by second-order Møller–Plesset perturbation theory (MP2). Inclusion of correlation enhances π backbonding. For linear MCO, the 1∑+ state lies below the 3Δ state. Agreement with all-electron calculations and experiment is satisfactory. The predicted relative stability based on metal–carbonyl bond energies of both MCO and M(CO)4 is in the order Ni&gt;Pt&gt;Pd, as observed experimentally.

Bibliography

Rohlfing, C. M., & Hay, P. J. (1985). An effective core potential study of the mono- and tetracarbonyls of Ni, Pd, and Pt. The Journal of Chemical Physics, 83(9), 4641â4649.

Authors 2

Celeste McMichael Rohlfing (first)
P. Jeffrey Hay (additional)

References 45 Referenced 75

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Dates

Type	When
Created	23 years ago (July 26, 2002, 9 a.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 10:59 p.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 10:03 p.m.)
Issued	39 years, 9 months ago (Nov. 1, 1985)
Published	39 years, 9 months ago (Nov. 1, 1985)
Published Print	39 years, 9 months ago (Nov. 1, 1985)

Funders 0

None

BibTeX

@article{Rohlfing_1985, title={An effective core potential study of the mono- and tetracarbonyls of Ni, Pd, and Pt}, volume={83}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.449035}, DOI={10.1063/1.449035}, number={9}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Rohlfing, Celeste McMichael and Hay, P. Jeffrey}, year={1985}, month=nov, pages={4641–4649} }

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