DOI: 10.1063/1.450854. A linear combination of Gaussian-type orbitals (LCGTO) <i>X</i>α study of ferrocene: The metal-to-ring distance and ionization potentials

A linear combination of Gaussian-type orbitals (LCGTO) Xα study of ferrocene: The metal-to-ring distance and ionization potentials

10.1063/1.450854

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The metal-to-ring distance of ferrocene, Fe(C5H5)2, has been optimized using the LCGTO-Xα method. The resulting distance is 0.047 Å shorter than the experimental value of 1.65 Å. The corresponding symmetric stretching frequency of 331 cm−1 shows good agreement with experiment (303 cm−1). The two lowest (Fe 3d derived) ionization potentials are calculated almost degenerate but in reverse order compared to experiment (2A′1 below 2E2). The errors of all these results are discussed in the light of known inadequacies of the local density approximation.

Bibliography

RÃ¶sch, N., & JÃ¶rg, H. (1986). A linear combination of Gaussian-type orbitals (LCGTO) XÎ± study of ferrocene: The metal-to-ring distance and ionization potentials. The Journal of Chemical Physics, 84(10), 5967â5968.

Authors 2

N. Rösch (first)
H. Jörg (additional)

References 19 Referenced 31

10.1063/1.444053 / J. Chem. Phys. (1982)
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10.1021/j100257a008 / J. Phys. Chem. (1985)
{'key': '2024021003245739100_r6'}
10.1016/0009-2614(85)85619-0 / Chem. Phys. Lett. (1985)
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{'key': '2024021003245739100_r9'}
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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9 a.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 11:42 p.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 9:23 a.m.)
Issued	39 years, 3 months ago (May 15, 1986)
Published	39 years, 3 months ago (May 15, 1986)
Published Print	39 years, 3 months ago (May 15, 1986)

Funders 0

None

BibTeX

@article{R_sch_1986, title={A linear combination of Gaussian-type orbitals (LCGTO) Xα study of ferrocene: The metal-to-ring distance and ionization potentials}, volume={84}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.450854}, DOI={10.1063/1.450854}, number={10}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Rösch, N. and Jörg, H.}, year={1986}, month=may, pages={5967–5968} }

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