Stabilities and nature of the attractive interactions in HeBeO, NeBeO, and ArBeO and a comparison with analogs NGLiF, NGBN, and NGLiH (NG = He, Ar).  A theoretical investigation

Frenking, Gernot; Koch, Wolfram; Gauss, Juergen; Cremer, Dieter

doi:10.1021/ja00232a009

Cited by 162 publications

(133 citation statements)

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“…All other possible combinations from Table 1 have A greater than 3 eV, and it is unlikely that any of them have sufficient bonding interactions to be thermodynamically stable. Third-period dications (Table 2) show the expected stability of compounds of Ar, which were reported by Frenking et al (12). Thus M~A ?…”

Section: Thermodynamic Stability Of Dicationssupporting

confidence: 77%

“…The dications NeBe2+ and ArBe2+ were predicted to be even more stable (12), and the authors have suggested that these noble gas compounds could be observed experimentally. The bonding interaction was shown 'Author to whom correspondence may be addressed to be primarily electrostatic, arising from the polarization of the noble gas by the Be2+ ion.…”

Section: Introductionmentioning

confidence: 99%

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Predicting thermodynamic stability of diatomic dications: a case study of BeF²⁺

Kolbuszewski¹,

Wright²

1993

Can. J. Chem.

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General criteria are discussed for the prediction of thermodynamically stable diatomic dications (i.e., cations of +2 charge). For a diatomic AB", the most useful quantity for this purpose is A, the difference in energy between the attractive channel with asymptote A + B2+ and the repulsive channel with asymptote A+ and B+. Excluding noble gas compounds and using this measure, diatomic dications that may be thermodynamically stable include BeF2+, Mgo2+, MgF2+, M~CI", and SF2+, as well as several other less likely combinations. The dication B~F ? + was selected for further analysis. Ab initio calculations show that the x'rI state of this ion is thermodynamically stable by l .08 eV and undergoes an avoided crossing that causes the effectlve dissociation energy to be 2.07 eV. The excited state A2Z+ is also very low-lying and predicted to be long-lived. The x'~I-A%+ band system is electric dipole allowed but very weak in intensity. Possible mechanisms of formation of BeF" are discussed.MARCIN KOLBUSZEWSKI et JAMES S. WRIGHT. Can. J. Chem. 71, 1562 (1993). On discute de critbres gCnCraux permettant de predire la stabilitk thermodynamique de dications diatomiques (comme les cations de charge +2). Pour une entite diatomique ABZ+, la quantitC la plus utile est le A, la difference d'energie entre la canal attractif avec asymptote A + B" et le canal repulsif avec asymptote A+ + B+. Excluant les composCs des gaz rares et utilisant cette mesure, les dications diatomiques qui peuvent Stre thermodynamiquement stables incluent le BeF2+, le Mg02+, le MgF2+, le Mgc12+ et le SiF" ainsi que plusieurs autres combinaisons moins probables. On a choisi le dication BeF2+ pour d'autres etudes. Des calculs ab initio montrent que 1' Ctat x211 de cet ion est thermodynamiquement stable par 1,08 eV avec une Cnergie de dissociation effective de 2,07 eV. L'etat excite AZZ+ est aussi trks bas et sa vie devrait Ctre longue. Le systkme de bande x'n-~'C+ est un dipBle electrique permis d7intensitC trbs faible. On discute des mkcanismes de formation possibles du BeF".[Traduit par la redaction]

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Section: Thermodynamic Stability Of Dicationssupporting

confidence: 77%

Section: Introductionmentioning

confidence: 99%

Predicting thermodynamic stability of diatomic dications: a case study of BeF²⁺

Kolbuszewski¹,

Wright²

1993

Can. J. Chem.

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“…Merritt et al pointed out that bonding of the second Be atom to BeO occurs because Be does not fully donate its 2s electrons in forming the bond in BeO. Indeed, strong bonding of BeO with other closed-shell atoms is known, most noteworthy the interaction with helium to form HeBeO [6]. Because of the high stability of BeOBe, we expect that this species will be important in the gas phase formation of small beryllium oxide clusters.…”

mentioning

confidence: 91%

The predicted infrared spectrum of the hyperberyllium molecule BeOBe in its and electronic states

Ostojić

Jensen

Schwerdtfeger

et al. 2010

Journal of Molecular Spectroscopy

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“…It has the highest ionization potential (24.59 eV) and the lowest polarizability (0.205 Å 3 ) of the elements of the periodic chart, which makes it difficult to find a neutral partner for chemical bonding. Even if it seems able to form weak bonds with beryllium, as in HeBeO, 2 this kind of structure is irrelevant to the chemistry in which we are interested here due to the abundance ratio Be/He ∼ 10 −10 .…”

Section: Introductionmentioning

confidence: 99%

Communication: The formation of CHe2+ by radiative association

Zicler

Bacchus‐Montabonel

Pauzat

et al. 2016

The Journal of Chemical Physics

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A new discretization for the polarizable continuum model within the domain decomposition paradigm The Journal of Chemical Physics 144, 054101 (2016) The detection of ArH + has revived the interest in the search for noble gas containing species. Despite helium being the second most abundant element in the universe (He/H ∼ 1/10), it has never been observed in any other form than that of a neutral/ionized atom in the interstellar medium. Because He is the "most noble" gas, its non-observation as part of neutral molecular systems is understandable. It is more surprising for charged species, especially HeH + whose spectral signatures are well documented in the laboratory. The purpose of this work was to find a simple positive ion containing He, and likely to be observed as an alternative to undetected HeH + . Among the HeX 2+ diatomics formed with first row atoms, we focused on X = C because of both its relative abundance and the magnitude of its ionization potentials with respect to He. The formation of CHe 2+ by radiative association is the center of this study. The question was addressed by means of numerical simulations using high level ab initio calculations of the CHe 2+ potential surface, followed by a quantum chemical determination of the rate coefficients for the corresponding radiative association in the range of 10 to 1000K. The radiative association path shows a potential well deep enough to accommodate 20 vibrational levels, and no barrier to oppose the reaction. The rate coefficient varies from ∼4.5 × 10 −20 cm 3 s −1 to ∼2.5 × 10 −22 cm 3 s −1 for the temperatures considered. The present study suggests that the existence of this species has to be searched for mainly in highly irradiated regions. C 2016 AIP Publishing LLC. [http://dx

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Stabilities and nature of the attractive interactions in HeBeO, NeBeO, and ArBeO and a comparison with analogs NGLiF, NGBN, and NGLiH (NG = He, Ar). A theoretical investigation

Cited by 162 publications

References 4 publications

Predicting thermodynamic stability of diatomic dications: a case study of BeF²⁺

Predicting thermodynamic stability of diatomic dications: a case study of BeF²⁺

The predicted infrared spectrum of the hyperberyllium molecule BeOBe in its and electronic states

Communication: The formation of CHe2+ by radiative association

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Stabilities and nature of the attractive interactions in HeBeO, NeBeO, and ArBeO and a comparison with analogs NGLiF, NGBN, and NGLiH (NG = He, Ar). A theoretical investigation

Cited by 162 publications

References 4 publications

Predicting thermodynamic stability of diatomic dications: a case study of BeF2+

Predicting thermodynamic stability of diatomic dications: a case study of BeF2+

The predicted infrared spectrum of the hyperberyllium molecule BeOBe in its and electronic states

Communication: The formation of CHe2+ by radiative association

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Predicting thermodynamic stability of diatomic dications: a case study of BeF²⁺

Predicting thermodynamic stability of diatomic dications: a case study of BeF²⁺