Dipole polarizabilities of ions in alkali halide crystals

Wilson, John N.; Curtis, R. M.

doi:10.1021/j100696a034

Cited by 149 publications

(85 citation statements)

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“…This has a long list of previously calculated and measured data, as has been reviewed in the paper of Iwadate and Kazuko [31] ) using a correlated coupled cluster approach. The polarizability of F -ion in the present work was evaluated to be in the range (1.52-1.71 Å 3 ) as shown in Table 1, and these are very close to those by Coker [33,34], Wilson and Curtis [35], Cohen [36] and Massen and Schmidt [37]. Similar behavior has been found for other negative ions.…”

Section: Resultssupporting

confidence: 83%

An extended KPS method for calculating multipole polarizabilities – application to crystalline ions

Al-Mulla

2003

Physica Status Solidi (b)

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The improvement proposed by Shukla and Easa to the variational calculation of the multipole polarizabilities of atoms and ions has been applied to the Kirkwood-Pople-Schofield approach, to derive a general form of this variational techniqes. This form has been applied to calculate the polarizabilities of free atoms and ions and for atoms and ions in crystalline environments. The accuracy of the results in the KPS method depends on the quality of the initial wavefunction of a given system.

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Section: Resultssupporting

confidence: 83%

An extended KPS method for calculating multipole polarizabilities – application to crystalline ions

Al-Mulla

2003

Physica Status Solidi (b)

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“…5) with the experimental findings [21] of an absorption continuum starting around 60,600cm -1 (7.51 eV). At intermediate and large internuclear dis- [23], who found good agreement between the long-range part of their RKR-curve constructed for the B1X+ state and the model curve based only on F-and H + Coulomb attraction; small deviations could be explained by the fact that the contribution which results from the polarization of the F-ion has not been accounted for in their simple model [25]. A polynomial fit to the lower part of the calculated B 1X+ potential results in the values given in Table 5 and comparisons with corresponding experimental data [21] show that discrepancies lie in the range (less than 30 cm-1 in c%, approximately 0.1 bohr in equilibrium distance for relatively shallow surfaces and 0.15 eV in transition energies) generally encountered in such calculations; the results of the most recent other theoretical work [6] are also completely in line with the present data.…”

Section: A the Valence States 3h 1h 3s And B1x +mentioning

confidence: 98%

Ab initio Cl calculation of the effects of Rydberg-valence mixing in the electronic spectrum of the HF molecule

et al. 1982

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Experimental studies of the HF molecular spectrum have heretofore been unable to arrive at a suitably consistent theoretical assignment for the various measured band systems therein. To aid in this pursuit a series of ab initio C1 calculations in an AO basis containing 40 contracted gaussians has been carried out to an accuracy which is close to the full C1 limit as a result of the use of energy extrapolation techniques described elsewhere. In addition to obtaining generally quite good agreement with experimental spectroscopic constants including the dissociation energy, this treatment allows for a careful description of the change in composition of the HF ground state from ionic to covalent character as molecular stretching occurs, as well as a good representation of the upper B 1Z+ state with which it undergoes a strongly avoided crossing. The repulsive branch of the latter potential energy curve is shown to intersect the Rydberg 1Z+ manifold at relatively short bond distances, leading to a series of mixed valence-Rydberg states which are ultimately responsible for the large deviations from normal Rydberg series which are observed experimentally. Similar crossings of a---,~* and a~a* valence states with Rydberg species of 3'1/7 and/or 3Z+ symmetry are calculated to result in heavy mixing over only a relatively short range of bond distances, and thus do not produce the same magnitude of perturbations as do the 1Z+ states. Finally the calculated potential curve for the parent X2II ionic state for such Rydberg species also proves to be quite consistent with known structural data, giving independent evidence for the overall high level of accuracy of the theoretical treatment employed in the present work.

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“…It is an effect that has long been recognized (for a discussion and references to early work see Wilson & Curtis, 1970), but is nevertheless often ignored by ascribing a constant polarizability to ions in crystals. Increasing Madelung potential at an anion site will result in decreased polarizability in the same way as it results in decreased size.…”

Section: Evidence For the Effect Of ~ On Imentioning

confidence: 99%