DOI: 10.1063/1.454303. Theoretical study of structures and energies of acetylene, ethylene, and vinyl radical and cation

Theoretical study of structures and energies of acetylene, ethylene, and vinyl radical and cation

10.1063/1.454303

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A systematic study of the structures and energies of acetylene, ethylene, and vinyl radical and cation using high levels of ab initio molecular orbital theory, including correlation effects beyond fourth order perturbation theory, is presented. In agreement with previous theoretical studies, the present theory predicts that the bridged form of C2H+3 is more stable than the classical form with an energy difference of 3.1 kcal/mol (including zero point energies). The bond dissociation energy of C2H4,D0(C–H), is calculated to be 110.2 kcal/mol in agreement with the recent photoionization study of Berkowitz et al. and in significant disagreement with several previous experimental studies. Finally, triplet vinyl cation is studied for the first time and is calculated to be 54.5 kcal/mol higher in energy than the singlet ground state.

Bibliography

Curtiss, L. A., & Pople, J. A. (1988). Theoretical study of structures and energies of acetylene, ethylene, and vinyl radical and cation. The Journal of Chemical Physics, 88(12), 7405â7409.

Authors 2

Larry A. Curtiss (first)
John A. Pople (additional)

References 20 Referenced 88

10.1021/j100285a007 / J. Phys. Chem. (1987)
10.1063/1.451338 / J. Chem. Phys. (1986)
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10.1016/0009-2614(87)80294-4 / Chem. Phys. Lett. (1987)
10.1016/0009-2614(87)80582-1 / Chem. Phys. Lett. (1987)
10.1063/1.451828 / J. Chem. Phys. (1986)
10.1139/v83-175 / Can. J. Chem. (1983)
10.1021/j100219a009 / J. Phys. Chem. (1982)
{'key': '2024021006200629000_r10', 'first-page': '2768', 'volume': '86', 'year': '1985', 'journal-title': 'J. Phys. Chem.'} / J. Phys. Chem. (1985)
{'key': '2024021006200629000_r11'}
10.1021/j100257a013 / J. Phys. Chem. (1985)
10.1021/j100285a035 / J. Phys. Chem. (1987)
10.1021/j100297a034 / J. Phys. Chem. (1987)
10.1021/j100315a007 / J. Phys. Chem. (1988)
10.1063/1.453520 / J. Chem. Phys. (1987)
10.1063/1.448805 / J. Chem. Phys. (1985)
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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9:20 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 3:08 a.m.)
Indexed	2 months ago (July 3, 2025, 5 p.m.)
Issued	37 years, 2 months ago (June 15, 1988)
Published	37 years, 2 months ago (June 15, 1988)
Published Print	37 years, 2 months ago (June 15, 1988)

Funders 0

None

BibTeX

@article{Curtiss_1988, title={Theoretical study of structures and energies of acetylene, ethylene, and vinyl radical and cation}, volume={88}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.454303}, DOI={10.1063/1.454303}, number={12}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Curtiss, Larry A. and Pople, John A.}, year={1988}, month=jun, pages={7405–7409} }

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