DOI: 10.1063/1.1926247. First principles investigation of chromium carbide, CrC

First principles investigation of chromium carbide, CrC

10.1063/1.1926247

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We have investigated the electronic structure of 14 states of the experimentally unknown diatomic molecule chromium carbide, CrC, using standard multireference configuration interaction methods and high quality basis sets. We report potential curves, binding energies, and a number of spectroscopic parameters. The ground state of CrC, XΣ−3, displays triple-bond character with a binding energy of De=89kcal∕mol and an internuclear separation of re=1.63Å. The first excited state (1Σ−5) lies 9.2kcal∕mol higher. All the states studied are fairly ionic, featuring an electron transfer of 0.3–0.5e− from the metal atom to the carbon atom.

Bibliography

Kalemos, A., Dunning, T. H., & Mavridis, A. (2005). First principles investigation of chromium carbide, CrC. The Journal of Chemical Physics, 123(1).

Authors 3

Apostolos Kalemos (first)
Thom H. Dunning (additional)
Aristides Mavridis (additional)

References 17 Referenced 21

{'key': '2023080122571703500_c1', 'first-page': '409', 'volume': 'S23', 'year': '1989', 'journal-title': 'Int. J. Quantum Chem.'} / Int. J. Quantum Chem. (1989)
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10.1135/cccc20030387 / Collect. Czech. Chem. Commun. (2003)
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{'key': '2023080122571703500_c8'}
{'volume-title': 'NSRDS-NBS Circular No 35', 'year': '1971', 'key': '2023080122571703500_c9'} / NSRDS-NBS Circular No 35 (1971)

Dates

Type	When
Created	20 years, 1 month ago (July 6, 2005, 8:33 p.m.)
Deposited	2 years ago (Aug. 1, 2023, 6:57 p.m.)
Indexed	1 month ago (July 30, 2025, 6:45 a.m.)
Issued	20 years, 2 months ago (July 1, 2005)
Published	20 years, 2 months ago (July 1, 2005)
Published Online	20 years, 1 month ago (July 8, 2005)
Published Print	20 years, 2 months ago (July 1, 2005)

Funders 0

None

BibTeX

@article{Kalemos_2005, title={First principles investigation of chromium carbide, CrC}, volume={123}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1926247}, DOI={10.1063/1.1926247}, number={1}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Kalemos, Apostolos and Dunning, Thom H. and Mavridis, Aristides}, year={2005}, month=jul }

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