Potential energy and dipole moment surfaces of H3− molecule

Ayouz, Mehdi; Dulieu, Olivier; Guérout, R.; Robert, J.; Kokoouline, Viatcheslav

doi:10.1063/1.3424847

Cited by 47 publications

(52 citation statements)

References 76 publications

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“…Because H − is a soft base it can interact with H 2 , an extremely weak acid, to form H − 3 , the simplest example of a three-center four-electron (3c-4e) bond. Calculations carried out with a variant of the configuration interaction (CI) method have shown that H − 3 is asymmetric with H-H distances measuring 0.75 and 2.84 Å, and the barrier between the two possible minima is symmetric, with H-H distances measuring ∼1.06 Å [60]. Symmetric and asymmetric H − 3 motifs have been observed in polyhydrides containing Na [21], K [28], Rb [27], Cs [29], Sr [23,32] and Ba [31]: one example is the RbH 5 phase illustrated in Fig.…”

Section: How To Metallize With An Electropositive Elementmentioning

confidence: 99%

Superconductivity in Hydrides Doped with Main Group Elements Under Pressure

Shamp¹,

Zurek²

2017

Novel Superconducting Materials

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A priori crystal structure prediction techniques have been used to explore the phase diagrams of hydrides of main group elements under pressure. A number of novel phases with the chemical formulas MHn, n > 1 and M = Li, Na, K, Rb, Cs; MHn, n > 2 and M= Mg, Ca, Sr, Ba; HnI with n > 1 and PH, PH 2 , PH 3 have been predicted to be stable at pressures achievable in diamond anvil cells. The hydrogenic lattices within these phases display a number of structural motifs including H δ− 2 , H − , H − 3 , as well as one-dimensional and three-dimensional extended structures. A wide range of superconducting critical temperatures, Tcs, are predicted for these hydrides. The mechanism of metallization and the propensity for superconductivity are dependent upon the structural motifs present in these phases, and in particular on their hydrogenic sublattices. Phases that are thermodynamically unstable, but dynamically stable, are accessible experimentally. The observed trends provide insight on how to design hydrides that are superconducting at high temperatures.

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Section: How To Metallize With An Electropositive Elementmentioning

confidence: 99%

Superconductivity in Hydrides Doped with Main Group Elements Under Pressure

Shamp¹,

Zurek²

2017

Novel Superconducting Materials

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“…46,[49][50][51] They also use DVR in the hyper-spherical coordinates, and solve the complex-eigenvalue problem using the CAP. They use the abbreviation SVD for their method, which stands for slow variable discretization (meaning the hyper-radius ρ).…”

Section: G Notesmentioning

confidence: 99%

Efficient method for calculations of ro-vibrational states in triatomic molecules near dissociation threshold: Application to ozone

Teplukhin

Babikov

2016

The Journal of Chemical Physics

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A method for calculations of rotational-vibrational states of triatomic molecules up to dissociation threshold (and scattering resonances above it) is devised, that combines hyper-spherical coordinates, sequential diagonalization-truncation procedure, optimized grid DVR, and complex absorbing potential. Efficiency and accuracy of the method and new code are tested by computing the spectrum of ozone up to dissociation threshold, using two different potential energy surfaces. In both cases good agreement with results of previous studies is obtained for the lower energy states localized in the deep (∼10 000 cm −1 ) covalent well. Upper part of the bound state spectrum, within 600 cm −1 below dissociation threshold, is also computed and is analyzed in detail. It is found that long progressions of symmetric-stretching and bending states (up to 8 and 11 quanta, respectively) survive up to dissociation threshold and even above it, whereas excitations of the asymmetric-stretching overtones couple to the local vibration modes, making assignments difficult. Within 140 cm −1 below dissociation threshold, large-amplitude vibrational states of a floppy complex O· · · O 2 are formed over the shallow van der Waals plateau. These are assigned using two local modes: the rocking-motion and the dissociative-motion progressions, up to 6 quanta in each, both with frequency ∼20 cm −1 . Many of these plateau states are mixed with states of the covalent well. Interestingly, excitation of the rocking-motion helps keeping these states localized within the plateau region, by raising the effective barrier. Published by AIP Publishing. [http://dx

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“…As the negatively charged counterpart of H ion is predicted to be stable by about 0.013 eV [13,14]. It has never been detected so far in the cold regions of the ISM, while Wang et al [15] observed it by mass spectrometry of laboratory plasmas.…”

Section: Introductionmentioning

confidence: 99%

“…However, due to the loosely-bound nature of the H − 3 ion in its electronic ground state [13,14], the exchange probability of the H − proton with the dimer protons is negligible. Therefore, the low-energy collision between H 2 and H − can be stud-ied as an inelastic collision of two structured particles.…”

Section: Complex At Low Energiesmentioning

confidence: 99%

“…Recently, we have calculated (see Ref. [14], hereafter referred to as paper I) a new accurate potential energy surface (PES) for the H − 3 electronic ground state, whose accuracy was improved compared to the previous ab initio calculations [13,16]. In addition, we have determined for the first time the H − 3 permanent dipole moment surface (PDMS), which is needed for the RA calculations.…”

Section: Introductionmentioning

confidence: 99%

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Formation ofH3−by radiative association ofH2

et al. 2011

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We develop the theory of radiative association of an atom and a diatomic molecule within a closecoupling framework. We apply it to the formation of H − 3 after the low energy collision (below 0.5 eV) of H2 with H − . Using recently obtained potential energy and permanent dipole moment surfaces of H − 3 , we calculate the lowest rovibrational levels of the H − 3 electronic ground state, and the cross section for the formation of H − 3 by radiative association between H − and ortho-and para-H2. We discuss the possibility for the H − 3 ion to be formed and observed in the cold and dense interstellar medium in an environment with a high ionization rate. Such an observation would be a probe for the presence of H − in the interstellar medium.

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Potential energy and dipole moment surfaces of H3− molecule

Cited by 47 publications

References 76 publications

Superconductivity in Hydrides Doped with Main Group Elements Under Pressure

Superconductivity in Hydrides Doped with Main Group Elements Under Pressure

Efficient method for calculations of ro-vibrational states in triatomic molecules near dissociation threshold: Application to ozone

Formation ofH3−by radiative association ofH2

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