Generalized diatomics-in-molecule method applied to the anion

Belyaev, Andrey K.; Tiukanov, A. S.; Domcke, Wolfgang

doi:10.1016/j.chemphys.2006.01.030

Cited by 13 publications

(21 citation statements)

References 46 publications

(112 reference statements)

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“…The dynamics of nuclear motion are described by the nonlocal energy dependent potential [4,21]. In [3] we extended this picture to include the contributions of the repulsive H − 2 2 Σ + g state, in a similar way as Belyaev et al [22] which increases the cross section by about 15% for energies 0.75 eV.…”

Section: Theoretical Methods a Cross Section Calculationsmentioning

confidence: 98%

Isotope effect for associative detachment:H(D)−+H(D)→H2(
Miller
¹
,
Bruhns
²
,
Čı́žek
³

et al. 2012
Phys. Rev. A
29
2
24
0
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We report experimental and theoretical results for associative detachment (AD) of D − + D → D2 + e − . We compare these data to our previously published results for H − + H → H2 + e − . The measurements show no significant isotope effect in the total cross section. This is to be contrasted with previously published experimental and theoretical work which has found a significant isotope effect in diatomic systems for partial AD cross sections, i.e., as a function of the rotational and vibrational levels of the final molecule formed. Our work implies that though the ro-vibrational distribution of flux is different for AD of H − + H and D − + D, the total flux for these two systems is essentially the same when summed over all possible final channels.

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Section: Theoretical Methods a Cross Section Calculationsmentioning

confidence: 98%

Isotope effect for associative detachment:H(D)−+H(D)→H2(
Miller
¹
,
Bruhns
²
,
Čı́žek
³

et al. 2012
Phys. Rev. A
29
2
24
0
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“…The dissociation energy from the zero point level of H − 3 is calculated to be only ∼70 cm −1 [4]. The H − 3 ground state is mainly electronically bound, whereas the first excited state of H − 3 is quasistationary [5]. In some regions of the nuclear coordinate space, these two states are coupled nonadiabatically.…”

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confidence: 99%

Anionic Hydrogen Cluster Ions as a New Form of Condensed Hydrogen

et al. 2016

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We report the first experimental observation of negatively charged hydrogen and deuterium cluster ions, H − n and D − n , where n ≥ 5. These anions are formed by an electron addition to liquid helium nanodroplets doped with molecular hydrogen or deuterium. The ions are stable for at least the lifetime of the experiment, which is several tens of microseconds. Only anions with odd values of n are detected, and some specific ions show anomalously high abundances. The sizes of these "magic number" ions suggest an icosahedral framework of H 2 (D 2 ) molecules in solvent shells around a central H − (D − ) ion. The first three shells, which contain a total of 44 H 2 or D 2 molecules, appear to be solidlike, but thereafter a more liquidlike arrangement of the H 2 (D 2 ) molecules is adopted. to be strongly bent rather than linear. Consequently, there are real doubts about the basic structures of H − n ions that need to be resolved, and given that there are no reliable estimates of the actual dissociation energies (D 0 ) of these clusters, it is not even clear if anions with n > 3 are stable.Here we report the first experimental detection of anionic hydrogen and deuterium clusters larger than H − 3 =D − 3 and have done so for a wide range of cluster sizes. The experimental procedure involved the formation of the corresponding neutral ðH 2 Þ N and ðD 2 Þ N clusters by adding H 2 or D 2 gas to liquid helium nanodroplets. The neutral clusters were cooled to the ambient temperature of the helium nanodroplets, 0.38 K [13], prior to an impact by a beam of electrons with a controlled energy. H 2 and D 2 are heliophilic (have a negative chemical potential when immersed in liquid helium [13]) and so will reside inside the helium droplets rather than on the surface. The helium droplets were then exposed to a beam of electrons, which generated anionic products in the gas phase that were detected by mass spectrometry. The transfer of negative charge to the ðH 2 Þ n and ðD 2 Þ N clusters occurs via a mobile electron bubble, whose formation has a threshold energy in excess of 1 eV in order to inject the electron into the helium conduction band [14]. The droplets used in the present work were relatively large (∼10 6 helium atoms), and for droplets of this size the electron bubble, although

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“…The corresponding calculations for polyatomic mole cules are, in essence, absent. The generalized diatom ics in molecule method suggested in [5] and devel oped in [6,7] solves this problem. Currently, this method has been used in calculations of potential energy surfaces (local and nonlocal) for the ground and excited states of the complex [6].…”

Section: Introductionmentioning

confidence: 95%

“…The generalized diatom ics in molecule method suggested in [5] and devel oped in [6,7] solves this problem. Currently, this method has been used in calculations of potential energy surfaces (local and nonlocal) for the ground and excited states of the complex [6]. For this com plex, nonadiabatic nuclear dynamics was analyzed for a particular case of perpendicular collision geometry taking into account the autoionization of the ground electronic state of the complex [7].…”

Section: Introductionmentioning

confidence: 95%

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Nonadiabatic transitions in collisions of a negative hydrogen ion with a hydrogen molecule

Belyaev

Toropkin

Tyukanov

2012

Russ. J. Phys. Chem. B

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Nonadiabatic transitions of two types: (1) between discrete states and (2) between discrete and continuous spectrum states were considered for the detachment of a negative hydrogen ion in collisions with a hydrogen molecule. It was shown for the example of collinear collisions that, at low collision energies, the mechanism of the process was related to the quasi stationary character of the ground electronic state of the quasi molecule, whereas the mechanism related to the quasi stationary character of the first excited state became noticeable as the energy of collisions increased.

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Generalized diatomics-in-molecule method applied to the anion

Cited by 13 publications

References 46 publications

Isotope effect for associative detachment:H(D)−+H(D)→H2(
Miller
¹
,
Bruhns
²
,
Čı́žek
³

et al. 2012
Phys. Rev. A
29
2
24
0
View full text Add to dashboard Cite

Isotope effect for associative detachment:H(D)−+H(D)→H2(
Miller
¹
,
Bruhns
²
,
Čı́žek
³

et al. 2012
Phys. Rev. A
29
2
24
0
View full text Add to dashboard Cite

Anionic Hydrogen Cluster Ions as a New Form of Condensed Hydrogen

Nonadiabatic transitions in collisions of a negative hydrogen ion with a hydrogen molecule

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Generalized diatomics-in-molecule method applied to the anion

Cited by 13 publications

References 46 publications

Isotope effect for associative detachment:H(D)−+H(D)→H2(Miller1, Bruhns2, Čı́žek3 et al. 2012Phys. Rev. A292240View full textAdd to dashboardCite

Isotope effect for associative detachment:H(D)−+H(D)→H2(Miller1, Bruhns2, Čı́žek3 et al. 2012Phys. Rev. A292240View full textAdd to dashboardCite

Anionic Hydrogen Cluster Ions as a New Form of Condensed Hydrogen

Nonadiabatic transitions in collisions of a negative hydrogen ion with a hydrogen molecule

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Product

Resources

About

Isotope effect for associative detachment:H(D)−+H(D)→H2(
Miller
¹
,
Bruhns
²
,
Čı́žek
³

et al. 2012
Phys. Rev. A
29
2
24
0
View full text Add to dashboard Cite

Isotope effect for associative detachment:H(D)−+H(D)→H2(
Miller
¹
,
Bruhns
²
,
Čı́žek
³

et al. 2012
Phys. Rev. A
29
2
24
0
View full text Add to dashboard Cite