On the solid state of hydrogen fluoride: A self‐consistent crystal field study

Panas, Itai

doi:10.1002/qua.560460111

Cited by 12 publications

(9 citation statements)

References 20 publications

(32 reference statements)

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“…71 There have been several previous theoretical studies of the relative energies of the nonpolar and polar forms. 72,73 Most recently Sode et al 72 concluded that the nonpolar structure is more stable.…”

Section: Hydrogen Fluoridementioning

confidence: 99%

The embedded many-body expansion for energetics of molecular crystals

Bygrave

Allan

Manby

2012

The Journal of Chemical Physics

113

134

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Reliable prediction of molecular crystal energetics is a vital goal for computational chemistry. Here we show that accurate results can be obtained from a monomer-based many-body expansion truncated at the two-body level, with the monomer and dimer calculations suitably embedded in a model of the crystalline environment. By including the two dominant effects--electrostatics and exchange-repulsion--we are able to capture the important nonadditive terms in the energy, and approach very closely results from full periodic second-order Møller-Plesset calculations. The advantage of the current scheme is that extension to coupled-cluster and explicitly correlated F12 methods is completely straightforward. We demonstrate the approach through calculations on carbon dioxide, hydrogen fluoride, and ice XIh and XIc. In accord with previous studies, we find these two ice polymorphs to be very close in energy, with our periodic coupled-cluster single double triple-F12 calculation giving the hexagonal structure more stable by around 0.3 kJ mol(-1).

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Section: Hydrogen Fluoridementioning

confidence: 99%

The embedded many-body expansion for energetics of molecular crystals

Bygrave

Allan

Manby

2012

The Journal of Chemical Physics

113

134

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“…38,39,40,41,42,43,44,45 This facilitates the determination of the correlation contribution to the binding energy of infinite chains from the energy increments in oligomers using Eq. (5). Yet the virtual Wannier orbitals involved in the determination of the energy increments, and implicitly contained in Eq.…”

Section: Theorymentioning

confidence: 99%

“…Hydrogen fluoride 1,2,3,4,5,6 and hydrogen chloride 7,8,9 are representatives of molecular crystals; the electronic structure of the constituent HF or HCl monomers is essentially preserved upon crystallization. The monomers in both crystals are hydrogen bonded; 10,11,12,13,14 it is a directional and anisotropic bonding of the hydrogen in a HF and HCl monomer to the fluorine or chlorine atom, respectively, of a neighboring monomer.…”

Section: Introductionmentioning

confidence: 99%

Hydrogen bonding in infinite hydrogen fluoride and hydrogen chloride chains

Buth

Paulus

2006

Phys. Rev. B

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Hydrogen bonding in infinite (HF)∞ and (HCl)∞ bent (zigzag) chains is studied using the ab initio coupled-cluster singles and doubles (CCSD) correlation method. The correlation contribution to the binding energy is decomposed in terms of nonadditive many-body interactions between the monomers in the chains, the so-called energy increments. Van der Waals constants for the twobody dispersion interaction between distant monomers in the infinite chains are extracted from this decomposition. They allow a partitioning of the correlation contribution to the binding energy into short-and long-range terms. This finding affords a significant reduction in the computational effort of ab initio calculations for solids as only the short-range part requires a sophisticated treatment whereas the long-range part can be summed immediately to infinite distances.

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“…Hydrogen fluoride 1,2,3,4,5 and hydrogen chloride 6,7 are representatives of hydrogen-bonded crystals. This type of bonding 8,9,10,11,12 is weak and essentially preserves the electronic structure of the constituent HF and HCl monomers, respectively.…”

Section: Introductionmentioning

confidence: 99%

Quasiparticle band structure of infinite hydrogen fluoride and hydrogen chloride chains

Buth

2006

The Journal of Chemical Physics

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We study the quasiparticle band structure of isolated, infinite (HF)∞ and (HCl)∞ bent (zigzag) chains and examine the effect of the crystal field on the energy levels of the constituent monomers. The chains are one of the simplest but realistic models of the corresponding three-dimensional crystalline solids. To describe the isolated monomers and the chains, we set out from the Hartree-Fock approximation, harnessing the advanced Green's function methods local molecular orbital algebraic diagrammatic construction (ADC) scheme and local crystal orbital ADC (CO-ADC) in a strict second order approximation, ADC(2,2) and CO-ADC(2,2), respectively, to account for electron correlations. The configuration space of the periodic correlation calculations is found to converge rapidly only requiring nearest-neighbor contributions to be regarded. Although electron correlations cause a pronounced shift of the quasiparticle band structure of the chains with respect to the Hartree-Fock result, the bandwidth essentially remains unaltered in contrast to, e.g., covalently bound compounds.

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On the solid state of hydrogen fluoride: A self‐consistent crystal field study

Cited by 12 publications

References 20 publications

The embedded many-body expansion for energetics of molecular crystals

The embedded many-body expansion for energetics of molecular crystals

Hydrogen bonding in infinite hydrogen fluoride and hydrogen chloride chains

Quasiparticle band structure of infinite hydrogen fluoride and hydrogen chloride chains

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