Solid‐State Structure of Bromine Azide

Lyhs, Benjamin; Bläser, Dieter; Wölper, Christoph; Schulz, Stephan; Jansen, Georg

doi:10.1002/anie.201108092

Cited by 17 publications

(16 citation statements)

References 39 publications

(21 reference statements)

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“…If the additional two‐electron integrals entering any hybrid xc kernel are to be avoided, one may replace the EE contribution in the hybrid xc potential with a local variant, and then use the fully local ALDA kernel . Another option is to calculate

E_{DISP}^{(2)}

from the PBEAC/ALDA combination of the asymptotically corrected (nonhybrid) PBE v xc with

f_{xc}^{ALDA}

, and to take the other contributions from a calculation with PBE0AC ,. Here the induction contributions are still obtained from PBE0AC/ALDA, yet this has a small effect on

E_{IND}^{(2)}

as changes in the induction and exchange‐induction contributions tend to cancel.…”

Section: Exchange‐correlation Potential and Kernelmentioning

confidence: 99%

“…It is seen that PBE0AC reproduces individual SAPT contributions and the total interaction energy with average deviations of less than 6%. Note also that PBEAC, though usually less accurate, reproduces the dispersion energy about as well as PBE0AC, providing additional justification for combining results of these two v xc as proposed in Refs , .…”

Section: Exchange‐correlation Potential and Kernelmentioning

confidence: 99%

“…the PBEAC/ALDA combination of the asymptotically corrected (nonhybrid) PBE v xc with f ALDA xc , and to take the other contributions from a calculation with PBE0AC 89,90. Here the induction contributions are still obtained from PBE0AC/ALDA, yet this has a small effect on E(2) IND as changes in the induction and exchange-induction contributions tend to cancel.…”

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confidence: 99%

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Symmetry‐adapted perturbation theory based on density functional theory for noncovalent interactions

Jansen

2013

WIREs Comput Mol Sci

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173

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The combination of symmetry-adapted perturbation theory (SAPT) of intermolecular interactions with a density functional theory (DFT) description of the underlying molecular properties, known as DFT-SAPT or SAPT(DFT), is reviewed, with a focus on methodology. A theoretical formalism avoiding an overlap expansion and the single-exchange approximation for the second-order exchange contributions is presented, and ways to include higher order contributions are discussed. The influence of the exchange-correlation potential and kernel underlying any DFT-SAPT calculation will be explicated. Enhancements of the computational efficiency through density fitting are described and comparisons to coupled cluster theory and experiment benchmark the performance of the method. C 2013 John

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E_{DISP}^{(2)}

from the PBEAC/ALDA combination of the asymptotically corrected (nonhybrid) PBE v xc with

f_{xc}^{ALDA}

, and to take the other contributions from a calculation with PBE0AC ,. Here the induction contributions are still obtained from PBE0AC/ALDA, yet this has a small effect on

E_{IND}^{(2)}

as changes in the induction and exchange‐induction contributions tend to cancel.…”

Section: Exchange‐correlation Potential and Kernelmentioning

confidence: 99%

Section: Exchange‐correlation Potential and Kernelmentioning

confidence: 99%

See 1 more Smart Citation

Symmetry‐adapted perturbation theory based on density functional theory for noncovalent interactions

Jansen

2013

WIREs Comput Mol Sci

Self Cite

173

200

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show abstract

“…Nevertheless, a growing body of evidence shows that the replacement of the true electronic wavefunction and its perturbation wavefunctions with corresponding Kohn-Sham quantities is a good approximation in the framework of SAPT: in many cases, the resulting interaction energies rival the accuracy of the current gold standard in quantum chemistry, that is, singleand double-excitation-coupled cluster theory with perturbative triple excitations (CCSD(T)), as exemplified in Refs. [18,[27][28][29][30].…”

Section: Introductionmentioning

confidence: 99%

Intermolecular exchange-induction energies without overlap expansion

Schäffer

Jansen

2012

Theor Chem Acc

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An approach to evaluate the second-order exchange-induction energies of symmetry-adapted intermolecular perturbation theory (SAPT) for single-determinant ground-state monomer wavefunctions has been derived. This approach is correct to all orders of the intermonomer overlap, that is, it takes multiple electron exchange between the monomers into account. The resulting formulae can be written in a compact way and implemented efficiently. Here, the method is employed to investigate the performance of the S 2 -or single-exchange approximation at the Hartree-Fock-SAPT level. The list of test systems comprises the prototypical van der Waals-and hydrogen-bridge complexes Ne 2 , Ar-HF, and (H 2 O) 2 , but also the systems HeCl -, NeNa ? and Li ? F -involving closed-shell ions. It was found that the errors introduced by the S 2 -approximation are more pronounced for the secondorder exchange-induction energy than for the first-order exchange energy. While these errors tend to be negligible throughout the well region of complexes such as the neon dimer, they start to be significant in the repulsive part of the well regions of systems such as the water dimer, and in particular for the ionic lithium fluoride molecule. The consequences of these findings for the Hartree-Fock level estimate of higher-order induction plus exchange-induction energies, which is frequently employed in SAPT are also discussed.

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“…Es sind explosive Verbindungen mit einer bemerkenswerten chemischen Reaktivität. [1] Sie wurden ausgiebig mit spektroskopischen Methoden [2] und durch Rçntgenbeugung an Einkristallen charakterisiert (ClN 3 , [2] BrN 3 [3] und IN 3 [2,4] ). ClN 3 bildet im festen Zustand ein kettenfçrmiges Polymeres, BrN 3 eine helikale Struktur mit intermolekularen Br•••N a -und N b •••N g -Wechselwirkungen, während für IN 3 über zwei Modifikationen berichtet wurde.…”

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Die Fallen der automatisierten Kristallstrukturbestimmung: Korrektur der Kristallstrukturen von Iodazid

et al. 2021

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Die publizierten Kristallstrukturbestimmungen von zwei Modifikationen des Iodazids (IN 3 ) werden korrigiert. Bei den ursprünglichen Bestimmungen waren die sehr schwachen Rçntgenreflexe mit ungeraden Miller-Indices k aussortiert worden, so dass mit zu kleinen Elementarzellen gerechnet wurde und sich Modelle mit fehlgeordneten und teilweise halbbesetzten Atomlagen ergaben. Mit den ursprünglichen Rçntgenbeugungsdaten und den richtigen Elementarzellen ergibt die Verfeinerung Strukturen aus polymeren (ÀIÀN 3 À) n -Ketten, die schichtweise ineinandergreifen. Es wird empfohlen, die ursprünglichen Rçntgenbeugungsdaten stets mit kristallographischer Fachkenntnis zu sichten, um nicht Opfer des fehlenden Sachverstands von Computern bei automatisierten Strukturbestimmungen zu werden.

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Solid‐State Structure of Bromine Azide

Cited by 17 publications

References 39 publications

Symmetry‐adapted perturbation theory based on density functional theory for noncovalent interactions

Symmetry‐adapted perturbation theory based on density functional theory for noncovalent interactions

Intermolecular exchange-induction energies without overlap expansion

Die Fallen der automatisierten Kristallstrukturbestimmung: Korrektur der Kristallstrukturen von Iodazid

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