Variational calculations of resonant states of H<sub>2</sub><sup>-</sup>

Bardsley, J. N.; Cohen, James S.

doi:10.1088/0022-3700/11/21/010

Cited by 34 publications

(17 citation statements)

References 18 publications

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“…However, as the bond is stretched, it becomes bound near 1.60Å. There is also a 2 Σ g state [97][98][99] which is not easily discernible in our calculations until around 2.6Å where it is briefly a Feshbach resonance: its position is above the singlet ground state but below the triplet parent state. Near 2.7Å this state becomes bound.…”

Section: Ch2omentioning

confidence: 64%

Second order Møller-Plesset and coupled cluster singles and doubles methods with complex basis functions for resonances in electron-molecule scattering

White

Epifanovsky

McCurdy

et al. 2017

The Journal of Chemical Physics

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The method of complex basis functions is applied to molecular resonances at correlated levels of theory. Møller-Plesset perturbation theory at second order and equation-of-motion electron attachment coupled-cluster singles and doubles (EOM-EA-CCSD) methods based on a non-Hermitian self-consistent-field reference are used to compute accurate Siegert energies for shape resonances in small molecules including N, CO, CO, and CHO. Analytic continuation of complex 𝜃-trajectories is used to compute Siegert energies, and the 𝜃-trajectories of energy differences are found to yield more consistent results than those of total energies. The ability of such methods to accurately compute complex potential energy surfaces is investigated, and the possibility of using EOM-EA-CCSD for Feshbach resonances is explored in the context of e-helium scattering.

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Section: Ch2omentioning

confidence: 64%

Second order Møller-Plesset and coupled cluster singles and doubles methods with complex basis functions for resonances in electron-molecule scattering

White

Epifanovsky

McCurdy

et al. 2017

The Journal of Chemical Physics

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“…In H 2 , the electron temperature varied in the range from 0.10 to 0.40 eV, while at maximum density the ratio of n -/n e was 0.35. Two mechanisms, unknown at that time, involving intermediate states to form H À were proposed 19,20 in order to explain the observed nonlinear dependence of the H À density upon the plasma density and the high H À density: (1) DA of electrons to vibrationally excited hydrogen molecules, [26][27][28] and (2) DA to electronically excited long-lived states of hydrogen molecules H 2 (C 3 P u ), with assumed higher DA cross sections. 29 C. Theoretical and experimental work on H 2 formation by DA to excited H 2 molecules…”

Section: The Volume Production Mechanismmentioning

confidence: 99%

Negative hydrogen ion production mechanisms

Bacal

Wada

2015

Applied Physics Reviews

238

173

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International audienceNegative hydrogen/deuterium ions can be formed by processes occurring in the plasma volume and on surfaces facing the plasma. The principal mechanisms leading to the formation of these negative ions are dissociative electron attachment to ro-vibrationally excited hydrogen/deuterium molecules when the reaction takes place in the plasma volume, and the direct electron transfer from the low work function metal surface to the hydrogen/deuterium atoms when formation occurs on the surface. The existing theoretical models and reported experimental results on these two mechanisms are summarized. Performance of the negative hydrogen/deuterium ion sources that emerged from studies of these mechanisms is reviewed. Contemporary negative ion sources do not have negative ion production electrodes of original surface type sources but are operated with caesium with their structures nearly identical to volume production type sources. Reasons for enhanced negative ion current due to caesium addition to these sources are discussed. (31 pages, 265 refs

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“…This kind of information is not available for the H À 2 ð 2 R þ g Þ state. Several LCPs obtained from different calculations as well as fittings of experimental data exist for the H À 2 ð 2 R þ g Þ resonance [37][38][39][40][41][42]. In general, a LCP is not sufficient for the extraction of the complete information about the discrete-state potential and the coupling with the continuum.…”

Section: Discrete-state Potentials and Couplings With Continuamentioning

confidence: 99%