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Potential-Energy Curve for the B 1Σ u+ State of the Hydrogen Molecule
Abstract
An accurate potential-energy curve for the B 1Σu+ state of H2 has been computed using variational wavefunction in the form of an expansion in elliptic coordinates and depending explicitly on the interelectronic distance. The theoretical clamped-nuclei binding energy (De=28 896.3 cm−1) with diagonal corrections for nuclear motion (ΔD=−46.1 cm−1) gives the adiabatic binding energy De=28 850.2 cm−1 in a good agreement with the experimental value De=28 852.8 cm−1. However, for small and large values of the internuclear distance, the theoretical potential-energy curve very significantly differs from the corresponding RKR curve. The computed wavefunctions are analyzed in terms of some simple functions and it is shown that for 3<R<7 a.u. the B state is predominantly ionic in character.
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Citations
Cited by
The solid molecular hydrogens in the condensed phase: Fundamentals and static properties
Silvera, I. F. (1980) · Reviews of Modern Physics · doi:10.1103/revmodphys.52.393 · Cited by 1,207
Relativistic energies of the ground state of the hydrogen molecule
Wolniewicz, L. (1993) · The Journal of Chemical Physics · doi:10.1063/1.465303 · Cited by 326
Self-citationBubin, S., Pavanello, M., Tung, W.-C., Sharkey, K. L., & Adamowicz, L. (2013) · Chemical Reviews · doi:10.1021/cr200419d · Cited by 175
Metadata
- Authors
- Kol/os, W., & Wolniewicz, L.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1966-07-15
- Volume
- 45
- Issue
- 2
- Pages
- 509-514
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2327031065
- Cited by
- 240
- References
- 0
- FWCI
- 9.86
- Type
- journal article
- Language
- en
- Open access
- closed
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- Kol/os, W., & Wolniewicz, L. (1966). Potential-Energy Curve for the B 1Σ u+ State of the Hydrogen Molecule. The Journal of Chemical Physics. https://doi.org/10.1063/1.1727598
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