MRD-CI calculations for the ground state potential energy surface of Ar+3

Böhmer, H.; Peyerimhoff, Sigrid D.

doi:10.1007/bf01437358

Cited by 72 publications

(20 citation statements)

References 27 publications

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“…This behaviour is in contrast to the earlier results for Ar~- [33] and Si 2 [34] in which differences of only 0.02 ao were observed between the pseudopotential and all-electron calculations. In these studies the same pseudopotential methods were employed, but the pseudopotential parameters were optimized differently.…”

Section: 86contrasting

confidence: 85%

Ab initio MRD-CI study of neutral and charged Ga2, Ga3 and Ga4 clusters and comparison with corresponding boron and aluminum clusters

Meier

Peyerimhoff

Grein

1990

Z Phys D - Atoms, Molecules and Clusters

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MRD-CI calculations were performed on Ga, Gaz, Ga3, Gag and on the corresponding positive and negative ions. In general, pseudopotentials were used, and 4s 4p/ 2s 2p basis sets with s and p diffuse functions and one or two d functions. For Ga2, all-electron calculations were also performed. For Ga~ -+), potential functions for ground and low-lying excited states are given. For c~,o(_+) geometries were optimized both in C2,, and D~h symmetry. The lowest state of Ga~-is found to be aS +, of Ga3 4A2, and of Ga; 1At(D3h). Ionization potentials and electron affinities of Ga3 were evaluated. Many towlying excited states of Ga~3 -+) were found. Rhombic (Dzh , including square D4h), tetrahedral (Ta), T-shaped (C2~) and linear structures (D~h) were investigated in the search for the lowest state of Ga4. A square-planar arrangement of the nuclei, with Re= 5.30 ao, was found to have the lowest energy. The other geometries lie about 0.5 eV higher. In Dzh symmetry, low-lying excited states of Ga4, as well as ground and excited states of Ga,~ and Gag were studied.Geometries, ionization potentials, electron affinities, atomization and fragmentation energies of Ga, are compared with corresponding data for B, and A1,. Typical changes in going from first-row to third-row atoms are observed.

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Section: 86contrasting

confidence: 85%

Ab initio MRD-CI study of neutral and charged Ga2, Ga3 and Ga4 clusters and comparison with corresponding boron and aluminum clusters

Meier

Peyerimhoff

Grein

1990

Z Phys D - Atoms, Molecules and Clusters

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“…The true shape of the potential energy surfaces for the Ar~ ion must still be regarded as uncertain, at least as far as details are concerned [19]. Theory, both semi-empirical [14] and ab initio [20][21][22], indicates that the Ar~" ion in a linear symmetrical configuration exhibits binding of a "chemical" nature corresponding to the strong delocalisation of the positive charge. There is also experimental evidence consistent with this view [15,22].…”

Section: Introductionmentioning

confidence: 99%

A diatomics-in-molecules model for singly ionized neon clusters

Fieber

Ding

Kuntz

1992

Z Phys D - Atoms, Molecules and Clusters

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Abstract.A minimum-basis diatomics-in-molecules (DIM) model previously developed for singly-ionized argon clusters is applied to neon clusters, Ne + , for n = 3, 4,...,22. A search for the global minimum energy of each cluster yields structures with the positive charge localised on a dimer-ion. This appears to be due largely to the linear unsymmetrical configuration which the model finds for Ne~-. For this reason, the structures of the clusters at their minimum energy are different from those for Ar, + computed with the same model. On the other hand, the behaviour of the charge distribution as a function of the geometrical configuration is similar to that for Ar + , as are the overall shapes of the potential energy surfaces. The results are discussed in terms of the charge distributions and the ratios of equilibrium properties of the dimers and dimer-ions which constitute the input to the model.

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“…where the factor chosen reproduces the trimer result already discussed before [7,15]. We are of course aware that, according to the above equation, c~ approaches zero as n goes to infinity thus making such a dependence clearly unphysicat.…”

Section: The Effective Potential Modelmentioning

confidence: 70%

“…This question bears some importance on the selection of the correct core ion as the nucleation starting point for the growth of clusters of (Ar)= + and for the possible validity of the evaporative cooling mechanism for the decay of the small clusters through single-atom elimination [11]. It is interesting to note at this point that both possible structures were used in the calculation of larger cluster stable structures via atom-atom interactions added to the linear symmetric trimer or to the dimer ions [7]. The more recent, ab initio calculations quoted above [10] also indicate that the linear structure of the ground-state trimer ion is indeed a 'floppy' configuration where the geometry changes may take place without any accompanying significant change of the system total energy.…”

Section: The Electronic Potential Energy Surfacesmentioning

confidence: 99%

“…In the case of Argon clusters, several calculations have been carried out on specific features of both the neutral and ionic potential energy surfaces (PES) for the smaller aggregates like Ar2, (Ar)~, Ar 3 and (Ar);~; [7][8][9][10] and therefore, although there is a long way to go before a complete definition of the interaction forces is achieved at the desired level of reliability, there are now some accepted facts about their structural features and the corresponding energies of the binding sites for the most stable configurations.…”

Section: Introductionmentioning

confidence: 99%

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