3<i>p</i> Orbitals, Bent Bonds, and the Electronic Spectrum of the P4 Molecule

Hart, Robert R.; Robin, M. B.; Kuebler, N. A.

doi:10.1063/1.1695771

Cited by 56 publications

(12 citation statements)

References 17 publications

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“…Also note that states with s and p symmetry on the Pb atoms are energetically well separated. For the tetrahedral P 4 molecule ͑Pb Ϫ is isoelectronic to P͒ Hart et al 48 also find very little sϪ p hybridisation.…”

Section: Electronic Propertiesmentioning

confidence: 88%

First-principles molecular-dynamics simulation of liquid CsPb

Wijs

Pastore

Selloni

et al. 1995

The Journal of Chemical Physics

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Comment on ''Quantummoleculardynamics simulations of liquid metals and highly degenerate plasmas'' [Phys.Molecular dynamics simulation of water beween two ideal classical metal walls Many alkali-post-transition group IV alloy systems exhibit clearly defined equiatomic compounds together with a pronounced intermediate range ordering, indicated by a first sharp diffraction peak at Ϸ0.9 Å Ϫ1 . These phenomena have been explained assuming that tetrahedral group IV anions, ''Zintl'' ions, survive in the liquid state. As a prototype system we considered liquid CsPb, for which several experimental results are available, and studied it by means of first-principles molecular-dynamics. Agreement with experiment is satisfactory, provided the 5s and 5 p electrons of cesium are explicitly taken into account in the computation of the electronic valence charge density. In particular, our calculations reproduce the structure factor prepeak reasonably well. The local liquid structure however is quite complex. This can be described as a disordered network, which still has many features in common with the ''Zintl'' ion model. For instance, the average Pb-Pb coordination is close to 3, the value for perfect tetrahedra, but the coordination distribution of Pb around Pb shows a broad range of values. The calculated electronic density of states shows a minimum at the Fermi level indicating compound formation.

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Section: Electronic Propertiesmentioning

confidence: 88%

First-principles molecular-dynamics simulation of liquid CsPb

Wijs

Pastore

Selloni

et al. 1995

The Journal of Chemical Physics

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“…This has been attributed to the formation of tetrahedral Pb 4 4À polyanion, whose chemical bond is considered to be a bonding orbit derived from the overlap of p orbits. [1][2][3][4] The existence of this polyanion has been confirmed by the presence of a huge ''prepeak'' in the wave number range just before the first peak of the structure factor. Liquid mercury alloys, particularly liquid mercury-alkali alloys show also various curious phenomena, such as the minimum in the thermoelectric power, Q, at a few at% solute (''minimum in Q'' (see Fig.…”

Section: Introductionmentioning

confidence: 82%

The Variation of Absorption Edges of X-Rays for Liquid Hg-Rb Alloys

Itami

Mizuno

2008

Mater. Trans.

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The L I and L III edges of Hg and the K edge of Rb in liquid Hg-Rb alloys were measured by the absorption spectroscopy of X-rays. On increasing the Rb concentration, the absorption edges of Hg show an opposite behavior each other, the decrease of L I and the increase of L III compared with the case of pure liquid Hg. This difference was discussed from the polyanion formation of Hg atoms on alloying. With the increase of alkali concentration, the p like state or polyanion seems to be situated on the lower energy side than that of s band. The electronic structure of this polyanion was discussed based on a simple LCAO analysis. Such an existence of polyanions may be responsible to the curious phenomena of liquid Hg-alkali alloys, the maximum of the electrical resistivity at 60 at% alkali and the positively enhanced tendency in the intermediate alkali concentration range of the magnetic susceptibility in the overall negative deviation.

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“…A sketch demonstrating the manner in which the valence-shell electron density is distributed in three dimensions66 .…”

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confidence: 99%