Abstract
Using ab initio electronic structure techniques, the equilibrium structure of HCC+ has been predicted and the resulting equilibrium rotational constant (Be) is 44.3 GHz. Through comparison of the experimentally determined J=1→0 transition frequency with a similarly calculated Be for HNN+, the J=1→0 transition in HCC+ is predicted to occur at 88.2 GHz. Isotopic substitution gives a rotational constant (Be) for DCC+ of 36.3 GHz. An estimate of the hyperfine interaction leads to the prediction that the rotational spectrum of DCC+ will consist of three lines around 72.6 GHz with separations of 0.09 and 0.06 MHz. While error limits from theoretical determinations are not clear cut, the use of a large basis set and careful treatment of electron correlation suggest that an experimentally determined transition frequency for HCC+ is most likely to be within ±0.3 GHz of 88.2 GHz.
Keywords
Hyperfine structureConstant (computer programming)Atomic physicsAb initioChemistryEquilibrium constantRotational spectroscopyAb initio quantum chemistry methodsRotational spectrumMolecular physicsNuclear magnetic resonanceMaterials sciencePhysicsMoleculePhysical chemistry
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Publication Info
- Year
- 1979
- Type
- article
- Volume
- 71
- Issue
- 3
- Pages
- 1380-1384
- Citations
- 28
- Access
- Closed
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Cite This
John A. Montgomery,
Clifford E. Dykstra
(1979).
The equilibrium structure and rotational constant of HCC+.
The Journal of Chemical Physics
, 71
(3)
, 1380-1384.
https://doi.org/10.1063/1.438438
Identifiers
- DOI
- 10.1063/1.438438