DOI: 10.1063/1.1545680. On the dipole moment of the ground state X 3Δ of iron carbide, FeC

On the dipole moment of the ground state X 3Δ of iron carbide, FeC

10.1063/1.1545680

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

In the light of experimental results on the dipole moment of the FeC X 3Δ state, we have re-examined our recent theoretical numbers of this property, by increasing our basis set size and calculating also the dipole moment by the finite field method. Our best result is 1.94 D as compared to the experimental value of 2.36 D, signifying that care should be exercised in obtaining one-electron properties even from highly correlated wave functions.

Bibliography

Tzeli, D., & Mavridis, A. (2003). On the dipole moment of the ground state Xâ3Î of iron carbide, FeC. The Journal of Chemical Physics, 118(11), 4984â4986.

Authors 2

Demeter Tzeli (first)
Aristides Mavridis (additional)

References 21 Referenced 63

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{'key': '2024020611522484200_r18'}
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Dates

Type	When
Created	22 years, 6 months ago (Feb. 28, 2003, 4:15 p.m.)
Deposited	1 year, 6 months ago (Feb. 6, 2024, 7:25 a.m.)
Indexed	6 days, 1 hour ago (Aug. 30, 2025, 1:18 p.m.)
Issued	22 years, 5 months ago (March 15, 2003)
Published	22 years, 5 months ago (March 15, 2003)
Published Print	22 years, 5 months ago (March 15, 2003)

Funders 0

None

BibTeX

@article{Tzeli_2003, title={On the dipole moment of the ground state X 3Δ of iron carbide, FeC}, volume={118}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1545680}, DOI={10.1063/1.1545680}, number={11}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Tzeli, Demeter and Mavridis, Aristides}, year={2003}, month=mar, pages={4984–4986} }

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