DOI: 10.1063/1.436871. PNO-CI and CEPA studies of electron correlation effects. VI. Electron affinities of the first-row and second-row diatomic hydrides and the spectroscopic constants of their negative ions

PNO-CI and CEPA studies of electron correlation effects. VI. Electron affinities of the first-row and second-row diatomic hydrides and the spectroscopic constants of their negative ions

10.1063/1.436871

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Near equilibrium potential curves for the ground states of the first-row and second-row diatomic hydride negative ions have been calculated using PNO-CI and CEPA wavefunctions. The spectroscopic constants for the bound AH− ground states are given and the Franck–Condon factors for the processes AH−→AH are derived. The calculated intensity ratios support fully the assignments of the photoelectron spectra but the shifts in the re values which have been deduced from the observed intensity ratios are shown to have the wrong sign in most cases. The calculated electron affinities show systematic errors ranging from−0.15 eV to −0.35 eV. The yet unobserved BH− and and AlH− are predicted to be stable with estimated affinities of about 0.15 eV.

Bibliography

Rosmus, P., & Meyer, W. (1978). PNO-CI and CEPA studies of electron correlation effects. VI. Electron affinities of the first-row and second-row diatomic hydrides and the spectroscopic constants of their negative ions. The Journal of Chemical Physics, 69(6), 2745â2751.

Authors 2

Pavel Rosmus (first)
Wilfried Meyer (additional)

References 36 Referenced 123

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Dates

Type	When
Created	22 years, 5 months ago (Feb. 27, 2003, 4:26 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 2:07 p.m.)
Indexed	3 months, 1 week ago (May 13, 2025, 7:31 p.m.)
Issued	46 years, 11 months ago (Sept. 15, 1978)
Published	46 years, 11 months ago (Sept. 15, 1978)
Published Print	46 years, 11 months ago (Sept. 15, 1978)

Funders 0

None

BibTeX

@article{Rosmus_1978, title={PNO-CI and CEPA studies of electron correlation effects. VI. Electron affinities of the first-row and second-row diatomic hydrides and the spectroscopic constants of their negative ions}, volume={69}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.436871}, DOI={10.1063/1.436871}, number={6}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Rosmus, Pavel and Meyer, Wilfried}, year={1978}, month=sep, pages={2745–2751} }

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