Theoretical Potential Energy Curves for OH, HF+, HF, HF−, NeH+, and NeH
10.1063/1.1678368
Crossref journal-article
AIP Publishing
The Journal of Chemical Physics (317)
Abstract

Ab initio calculations have been carried out on the ground states of OH, HF+, HF, HF−, NeH+, and NeH. Extended basis sets were used and electron correlation was included by way of first-order wavefunctions. Dissociation energies and other spectroscopic constants are in good agreement with available experimental data except for the bond distance of HF+. Electron detachment in collisions between H and F− is discussed on the basis of the calculated potential curves. Potential curves were also obtained ab initio for the three lowest excited states of NeH. These curves are qualitatively similar to those reported earlier by Slocomb, Miller, and Schaefer for HeH. The C 3Σ+ state of NeH is predicted to have a potential maximum of 0.87 eV at internuclear separation ∼ 4 bohr.

Bibliography

Bondybey, V., Pearson, P. K., & Schaefer, H. F. (1972). Theoretical Potential Energy Curves for OH, HF+, HF, HF−, NeH+, and NeH. The Journal of Chemical Physics, 57(3), 1123–1128.

Authors 3
  1. Vladimir Bondybey (first)
  2. Peter K. Pearson (additional)
  3. Henry F. Schaefer (additional)
References 28 Referenced 96
  1. 10.1016/0022-2852(70)90223-7 / J. Mol. Spectry. (1970)
  2. {'key': '2024020909240872200_r2'}
  3. 10.1063/1.1734465 / J. Chem. Phys. (1963)
  4. 10.1063/1.1674191 / J. Chem. Phys. (1970)
  5. 10.1063/1.1676163 / J. Chem. Phys. (1971)
  6. 10.1103/PhysRevA.4.825 / Phys. Rev. A (1971)
  7. 10.1063/1.1669523 / J. Chem. Phys. (1968)
  8. 10.1103/PhysRevB.2.1140 / Phys. Rev. B (1970)
  9. {'key': '2024020909240872200_r9', 'first-page': '6241', 'volume': '53', 'year': '1970', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1970)
  10. 10.1063/1.1674408 / J. Chem. Phys. (1970)
  11. {'key': '2024020909240872200_r11'}
  12. 10.1063/1.1711938 / J. Chem. Phys. (1967)
  13. {'key': '2024020909240872200_r13'}
  14. 10.1063/1.1696884 / J. Chem. Phys. (1965)
  15. {'key': '2024020909240872200_r15'}
  16. 10.1063/1.1675154 / J. Chem. Phys. (1971)
  17. 10.1063/1.1675505 / J. Chem. Phys. (1971)
  18. 10.1063/1.1676416 / J. Chem. Phys. (1971)
  19. 10.1021/j100880a036 / J. Phys. Chem. (1966)
  20. 10.1063/1.1711899 / J. Chem. Phys. (1967)
  21. 10.1103/PhysRev.183.23 / Phys. Rev. (1969)
  22. 10.1016/0009-2614(71)80522-5 / Chem. Phys. Letters (1971)
  23. 10.1016/0009-2614(71)80521-3 / Chem. Phys. Letters (1971)
  24. 10.1063/1.1673658 / J. Chem. Phys. (1970)
  25. 10.1103/PhysRev.179.111 / Phys. Rev. (1969)
  26. 10.1002/9780470143650.ch3 / Advan. Chem. Phys. (1970)
  27. 10.1063/1.1677369 / J. Chem. Phys. (1972)
  28. 10.1021/ja01070a001 / J. Am. Chem. Soc. (1964)
Dates
Type When
Created 21 years, 6 months ago (Feb. 6, 2004, 4:02 p.m.)
Deposited 1 year, 6 months ago (Feb. 9, 2024, 5:24 a.m.)
Indexed 3 weeks, 2 days ago (Aug. 6, 2025, 8:56 a.m.)
Issued 53 years ago (Aug. 1, 1972)
Published 53 years ago (Aug. 1, 1972)
Published Print 53 years ago (Aug. 1, 1972)
Funders 0

None

@article{Bondybey_1972, title={Theoretical Potential Energy Curves for OH, HF+, HF, HF−, NeH+, and NeH}, volume={57}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1678368}, DOI={10.1063/1.1678368}, number={3}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Bondybey, Vladimir and Pearson, Peter K. and Schaefer, Henry F.}, year={1972}, month=aug, pages={1123–1128} }