On bonding in transition-metal helide ions

Hotokka, Matti; Kindstedt, Tore; Pyykkö, Pekka; Roos, Björn O.

doi:10.1080/00268978400101031

Cited by 50 publications

(33 citation statements)

References 25 publications

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“…As to the helides, the 12-electron systems HeAl 3+ [35] and HeSi 4 § 1-20] have been studied earlier and found to have the short R e of 167 and 155 pm, respectively. We now find that the next member, HeP 5 § would still be bound at the HF/6-31 G* and MP3 levels, but that it shows no minimum at the MP2 level.…”

Section: Gas-phase Speciesmentioning

confidence: 98%

Ab initiostudy of bonding trends among the 14-electron diatomic systems: from B₂^4-to F₂⁴⁺

Pyykkö

1989

Molecular Physics

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Hartree--Fock 6-31G* calculations give local minima for thirty-two 14-electron diatomic species, ranging in charge from B24-to F~ + or HeS 4+. Of them, the calculations for the 13 species B~-, BC 3-, BeC 4-, BeN 3-, BeO 2-, BeNa § BeMg 2+, FO 3 § F~ +, HeP 3+, HeS 4+, LiMg + and NNe 3+ are new. The bond lengths of the negative species are compared with those in solids. Rough estimates are made for the heats of formation of the unknown salts fo BN 2-and BO-. Meller-Plesset calculations are reported for the new posititive species and for the carbide. The calculated value of D O (LiMg § 0.78eV, is much larger than the experimental value of 0.09(9)eV.

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Section: Gas-phase Speciesmentioning

confidence: 98%

Ab initiostudy of bonding trends among the 14-electron diatomic systems: from B₂^4-to F₂⁴⁺

Pyykkö

1989

Molecular Physics

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“…BeO is isoelectronic to LiF but more covalent. Lille § is an interesting example on diatomic helides [5] and HeNe is a basic collision system. C 2 is important in both astrophysics and combustion.…”

Section: Introductionmentioning

confidence: 99%

Two-dimensional, fully numerical molecular calculations

1987

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Hartree-Fock total and orbital energies, multipole moments and electric field gradients are reported for the title molecules (plus H 2 and Hell +) at the experimental bond distance. The total energies are at most a few millihartree below previous STO ones. The orbital energies of LiF deviate up to 0'01 au. The interaction energies of HeLl + (R = 3'5 au) and HeNe (R = 5"25 au) are also calculated. The deuteron field gradient qD for CH + (and C6D6) is discussed. A common trend for qD, ~0e and R e along the series OH-, HF and Nell + is pointed out.

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“…As regards the radiationless process, on the other hand, the lifetime, Tdisr can be considered as the inverse of a total dissociation width Tv for each of the vibrational levels: (4) where Tv,J denotes the dissociation width of the (v, J ) level.…”

Section: Theorymentioning

confidence: 99%

On the stability of the autodissociative ground electronic state of BeH²⁺

Chrysos

Alikhani

Jacon

1995

Int J of Quantum Chemistry

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A B S T R A C T -It is shown that the mechanism of spontaneous infrared emission enhances substantially the stability of the long-lived ground electronic state of the exotic BeH2+, whose autodissociation becomes possible only via tunneling. The system, initially situated in any vibrational level (except the high-lying ones for which dissociation is predominate) and statistically distributed over all rotational states, reaches stability through a cascade of dipole emissions toward lower levels. The rapid spatial variation of the dipole moment results in fast radiative processes and might suggest experimental observations easier to perform. The methodology is based on a recently presented analytic discrete variable representation (DVR) potential energy surfaces (PES) of an unusual topology. At small interatomic distances, suchPES display a deep well, which can support a number xtensive theoretical and experimental reof vibrational levels. They are all, however, located far above the dissociation threshold, in the continuum of the fragments. The dissociation of the metastable complex into its singly ionized atomic constituents is obstructed by a high barrier, formed

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On bonding in transition-metal helide ions

Cited by 50 publications

References 25 publications

Ab initiostudy of bonding trends among the 14-electron diatomic systems: from B₂^4-to F₂⁴⁺

Ab initiostudy of bonding trends among the 14-electron diatomic systems: from B₂^4-to F₂⁴⁺

Two-dimensional, fully numerical molecular calculations

On the stability of the autodissociative ground electronic state of BeH²⁺

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On bonding in transition-metal helide ions

Cited by 50 publications

References 25 publications

Ab initiostudy of bonding trends among the 14-electron diatomic systems: from B24-to F24+

Ab initiostudy of bonding trends among the 14-electron diatomic systems: from B24-to F24+

Two-dimensional, fully numerical molecular calculations

On the stability of the autodissociative ground electronic state of BeH2+

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Ab initiostudy of bonding trends among the 14-electron diatomic systems: from B₂^4-to F₂⁴⁺

Ab initiostudy of bonding trends among the 14-electron diatomic systems: from B₂^4-to F₂⁴⁺

On the stability of the autodissociative ground electronic state of BeH²⁺