Noble gas molecular ions

Wilson, Stephen

doi:10.1080/00268978100102351

Cited by 38 publications

(14 citation statements)

References 16 publications

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“…The SCF potential energy curve (PEC) for the ground state 3 AE À was found to enjoy a (global) minimum at R e ¼ 1:34 Å [17] or around R e % 1:2 Å [18]. Its failure to converge to the proper separated-atoms limit, however, led to the incorrect conclusion that HeO 2þ should be a thermochemically stable species.…”

Section: Metastability Of Heo 21mentioning

confidence: 87%

“…In early SCF studies of HeO 2þ , small basis sets with Slater functions were invoked to compute energies for the electronic ground state 3 AE À [17,18] and for some low-lying excited states [17]. The SCF potential energy curve (PEC) for the ground state 3 AE À was found to enjoy a (global) minimum at R e ¼ 1:34 Å [17] or around R e % 1:2 Å [18].…”

Section: Metastability Of Heo 21mentioning

confidence: 99%

“…Hogreve on HeO 2þ mentioned above. Resorting to the same methods as for HeO 2þ , the lowest doublet state 2 Å is investigated in [17] and [18], and the state 4 AE À is observed to become the electronic ground state if R > 2.5 a 0 . Specific spectroscopic data for 4 AE À and 2 Å from MP2 and MP4 computations are derived by Frenking et al [20].…”

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confidence: 99%

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A theoretical study of the dications HeO²⁺and He₂O²⁺

Hogreve¹

2004

Molecular Physics

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Employing multireference CI techniques with correlation consistent basis sets, potential energy curves and surfaces for low-lying electronic states of HeO 2þ and He 2 O 2þ are computed. A detailed investigation of the structure and stability properties reveals that both molecular ions are metastable in their respective ground states, namely, 3 AE À for HeO 2þ and 3 AE À g for He 2 O 2þ . Calculating and analysing also potential energy curves of the singly charged diatomic system HeO þ , a picture of He 2 O 2þ emerges in which metastability in the triatomic dication is attributed to cooperative bonding of all three participating atomic subsystems.

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Section: Metastability Of Heo 21mentioning

confidence: 87%

Section: Metastability Of Heo 21mentioning

confidence: 99%

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A theoretical study of the dications HeO²⁺and He₂O²⁺

Hogreve¹

2004

Molecular Physics

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“…Although the HeCN + ion has not been found in space, it has nevertheless emerged from subsequent studies that simple ions containing helium have a rich chemistry (see, for example, the recent review by Grandinetti [13]). The structure and stability of helium-containing polyatomic cations have been investigated by a number of authors [12,[14][15][16][17][18][19][20]. In a paper published in 1999, Olah et al [19] found the helionitronium trication, HeNO 3+ 2 , to be unusually stable.…”

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confidence: 99%

Theoretical study of the helio hydrogen cyanide dication HeCNH²⁺

Uhlár¹,

Mach²,

Hubač³

et al. 2009

Molecular Physics

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“…There have been a number of studies (1)(2)(3)(4)(5)(6)(7) that have examined the stability of such cations. The studies of Koch and Frenking (4), Schleyer (5), and Wong et al (6) all have shown that polyatomic cations are capable of forming strong bonds with helium.…”

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confidence: 99%

Are helionitronium trications stable?

Eisfeld¹,

Francisco²

2002

Proc. Natl. Acad. Sci. U.S.A.

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, is an unusually stable heliumcontaining polyatomic ion. This result was based on second-order many-body perturbation (MP2) calculations that showed that strong binding should occur between the oxygen and helium atoms in the assumed singlet ground state. The dissociation energy with respect to NO ؉ and HeO 2؉ was predicted to be 7.95 eV. We show here by thorough multireference configuration interaction (MRCI) studies that the ground state for the helionitronium trication is a triplet 3 B1 state with He binding to the N atom (C2v). The HeOO bound structure of C s symmetry is not stable. Dissociation of the helionitronium trication occurs toward NO 2 2؉ and He ؉ , and the trication is bound by at most 0.25 eV. These results indicate that the helionitronium trication is unstable under ambient conditions. The discrepancies between our results and the previous study are explained by the strong multireference character of the wave function of the trication. Structural and energetic properties of helium-containing polyatomic cations are of great interest because they offer new possibilities and sources of superacids. There have been a number of studies (1-7) by 7.95 eV. The unusual stability of the helionitronium trication, HeNO 2 3ϩ catalyzed our interest in this class of novel species. In the present work we report results of more sophisticated calculations on the structure and stability of the helionitronium trication. MethodologyTo compute reliable energies and geometries for the multiple cationic species in question, it turned out that multireference ab initio techniques need to be applied as will be shown in the course of this article. All results for the complexes were obtained by the internally contracted multireference singles-doubles configuration interaction method (8) The multireference calculations [CASSCF͞complete active space configuration interaction (CASCI) and MCSCF͞ multireference configuration interaction (MRCI)] were carried out in two different schemes regarding active space and reference configurations. For the specification of the active space, it is the easiest to treat the fragments NO 2 and He separately. In all calculations the 1s orbitals of N and O were treated as core orbitals and were excluded from the correlation procedure. The space of valence orbitals is spanned by the He 1s orbital and three g ϩ , three u ϩ , two u , and one g orbital of the linear NO 2 fragment (NO 2 ϩ , NO 2 2ϩ , and NO 2 3ϩ all have linear equilibrium structures). This results in a full valence space of 13 active orbitals, containing 16 electrons. Careful test calculations by CASSCF showed that the highest valence u ϩ orbital is not needed to describe the static correlation in any of the treated processes and thus was excluded, resulting in an active space of 16 electrons in 12 orbitals (16e͞12o).The optimization of HeNO 2 3ϩ and the asymptotic fragments was carried out by the CASSCF͞CASCI approach, which required us to reduce further the active orbital space. For calculations of the complex this was accomplish...

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Noble gas molecular ions

Cited by 38 publications

References 16 publications

A theoretical study of the dications HeO²⁺and He₂O²⁺

A theoretical study of the dications HeO²⁺and He₂O²⁺

Theoretical study of the helio hydrogen cyanide dication HeCNH²⁺

Are helionitronium trications stable?

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Noble gas molecular ions

Cited by 38 publications

References 16 publications

A theoretical study of the dications HeO2+and He2O2+

A theoretical study of the dications HeO2+and He2O2+

Theoretical study of the helio hydrogen cyanide dication HeCNH2+

Are helionitronium trications stable?

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A theoretical study of the dications HeO²⁺and He₂O²⁺

A theoretical study of the dications HeO²⁺and He₂O²⁺

Theoretical study of the helio hydrogen cyanide dication HeCNH²⁺