Electronic structures of the bound excited quartet states of the helium anion

Mercero, José M.; Elorza, J. M.; Ugalde, Jesús M.; Boyd, Russell J.

doi:10.1103/physreva.60.4375

Cited by 7 publications

(7 citation statements)

References 24 publications

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“…The exponents of the added diffuse functions were chosen to form an even-tempered set with a ratio of 3.0 with respect to the most diffuse function of each type. This approach has been adopted from an earlier theoretical investigation of anionic helium [20].…”

Section: Methodsmentioning

confidence: 99%

On the properties of charged and neutral, atomic and molecular helium species in helium nanodroplets: interpreting recent experiments

Huber

Mauracher

2013

Molecular Physics

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Properties of ground state He(=He(1s 2 1 S)), He + (=He(1s 2 S)), He + 2 (=He 2 (1σ 2 g 1σ u 2 + u )) and excited (metastable) He * (=He(1s2s 3 S)), He 2 * (=He 2 (1σ 2 g 1σ u 2σ g 3 + u )), He * − (=He(1s2s2p 4 P)) and He 2 * − (=He 2 (1σ 2 g 1σ u 2σ g 1π u 4 g )) are calculated using the coupled-cluster method and basis sets multiply augmented with diffuse functions. The aim of this work is to capture the essential physics needed to describe the qualitatively different behaviour of the above mentioned helium species dissolved in liquid helium. By studying their interaction with atomic ground state helium it is found that ground state He, He + , He 2 + and excited (metastable) He * − are well bound within a helium droplet. In comparison excited (metastable) He * , He 2 * and He 2 * − are found to be squeezed out due to the high energetic cost associated with the large volume they require inside a helium droplet. In particular, the molecular species He 2 * and He 2 * − consist of a positive core in the form of a He 2 + which is surrounded by a diffuse electronic cloud accounting for one or two electrons, respectively. The implications of these results for recent experimental studies on helium nanodroplets are discussed, particularly for the negatively charged species He * − and He 2 * − . We find that the latter species experience completely different dynamcis in a helium droplet although they are very similar in various other respects (e.g. diffuse electron clouds, size) in good agreement with experimental observations.

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Section: Methodsmentioning

confidence: 99%

On the properties of charged and neutral, atomic and molecular helium species in helium nanodroplets: interpreting recent experiments

Huber

Mauracher

2013

Molecular Physics

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“…Because the secondary hole is small, it has either been missed in previous studies [2] or has been dismissed as a finite-basis artefact [4][5][6][7][8] that will disappear as the basis set approaches completeness. In contradiction of this expectation, Figure 2 (which uses the same scale as the inset plot of Figure 1) shows that the secondary hole emerges as the quality of the Schmidt-Ruedenberg basis for the HF calculation is improved and, indeed, does not appear until at least six Gaussians are used.…”

Section: Coulomb Holesmentioning

confidence: 91%

“…There have, however, been occasional reports of Coulomb holes (in the helium atom and other systems) with somewhat richer behaviour [4][5][6][7][8]. Although these calculations agree that ÁP(u) is negative for small u and positive for larger u, they predict that there is a second root " u 2 and a second minimum at u˘2, giving a secondary hole whose strength we will define as…”

Section: Introductionmentioning

confidence: 90%

Can correlation bring electrons closer together?

et al. 2009

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We discuss the exact Coulomb hole for the ground state of the helium atom and helium-like ions. We find that the correlated wavefunction yields a smaller probability of finding the electrons at large separations than does the Hartree-Fock wavefunction, leading to the counterintuitive conclusion that correlation brings distant electrons closer together. This effect becomes less pronounced as the nuclear charge increases.

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“…Inspection of the ion efficiency curves for dianionic fullerene clusters has revealed a striking similarity to the ion efficiency curve of He*  with a relatively narrow resonance peaking at 22 eV. This has indicated that the formation of dianionic fullerene clusters occurs via double charge transfer from the helium anion, which consists of a He + core surrounded by two loosely bound electrons [255]. In contrast, anion efficiency curves for singly charged fullerene clusters revealed a much broader resonance structure ranging over more than 20 eV, although even here there is a resonance peak at 22 eV indicating a role for He*  [239].…”

Section: Double Charge Transfer From He*  To Dopantsmentioning

confidence: 91%