The dissociation energy of He
                        2
                        +

Charles W. Bauschlicher; Harry Partridge; David M Ceperley

doi:10.1016/0009-2614(89)87579-7

The dissociation energy of He ₂ ⁺

Charles W. Bauschlicher, Harry Partridge, David M Ceperley

Research output: Contribution to journal › Article › peer-review

Abstract

Ab initio potential energy curves for He₂⁺ are computed using full CI wavefunctions in conjunction with large Gaussian and Slater basis sets. The computed curves yield rotational-vibrational transitions with errors of less than 1 cm^-1. They also yield quasibound levels with energies and lifetimes in reasonable agreement with translational spectroscopy measurements. The best D_e is estimated to be 2.470 eV. Green's function Monte Carlo calculations yield a very similar value, 2.466 ± 0.005.

Original language	English (US)
Pages (from-to)	183-188
Number of pages	6
Journal	Chemical Physics Letters
Volume	160
Issue number	2
DOIs	https://doi.org/10.1016/0009-2614(89)87579-7
State	Published - Aug 4 1989

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/0009-2614(89)87579-7

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title = " The dissociation energy of He 2 + ",

abstract = "Ab initio potential energy curves for He2+ are computed using full CI wavefunctions in conjunction with large Gaussian and Slater basis sets. The computed curves yield rotational-vibrational transitions with errors of less than 1 cm-1. They also yield quasibound levels with energies and lifetimes in reasonable agreement with translational spectroscopy measurements. The best De is estimated to be 2.470 eV. Green's function Monte Carlo calculations yield a very similar value, 2.466 ± 0.005.",

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AU - Bauschlicher, Charles W.

AU - Partridge, Harry

AU - Ceperley, David M

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N2 - Ab initio potential energy curves for He2+ are computed using full CI wavefunctions in conjunction with large Gaussian and Slater basis sets. The computed curves yield rotational-vibrational transitions with errors of less than 1 cm-1. They also yield quasibound levels with energies and lifetimes in reasonable agreement with translational spectroscopy measurements. The best De is estimated to be 2.470 eV. Green's function Monte Carlo calculations yield a very similar value, 2.466 ± 0.005.

AB - Ab initio potential energy curves for He2+ are computed using full CI wavefunctions in conjunction with large Gaussian and Slater basis sets. The computed curves yield rotational-vibrational transitions with errors of less than 1 cm-1. They also yield quasibound levels with energies and lifetimes in reasonable agreement with translational spectroscopy measurements. The best De is estimated to be 2.470 eV. Green's function Monte Carlo calculations yield a very similar value, 2.466 ± 0.005.

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The dissociation energy of He ₂ ⁺

Abstract

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