R 2Ti2O7 (R ≠ Y)

Morrison, Clyde A.

doi:10.1007/978-3-642-95686-7_29

Cited by 1 publication

(1 citation statement)

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“…While seemingly simple, its reaction pathway is surprising to students and a challenge to model. The addition of halogens to alkenes is believed to involve two steps, where the first involves the formation of chloriran-1-ium, a cyclic chloronium cation (SMILES: C1C[Cl+]1), and a chloride, and then is subsequently followed by the addition of the chloride (Morrison and Boyd 1992). However, it should be noted that in the gas phase the reaction energy to form the chloriran-1-ium and chloride is well over 100 kcal/mol and unlikely to occur.…”

Section: Inclusion Of Exchange In Organic Reactions: Addition Of Halomentioning

confidence: 99%

A Filon-like integration strategy for calculating exact exchange in periodic boundary conditions: a plane-wave DFT implementation

et al. 2020

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An efficient and accurate approach for calculating exact exchange and other two-electron integrals has been developed for periodic electronic structure methods. Traditional approaches used for integrating over the Brillouin zone in band structure calculations, e.g. trapezoidal or Monkhorst-Pack, are not accurate enough for two-electron integrals. This is because their integrands contain multiple singularities over the double integration of the Brillouin zone, which with simple integration methods lead to very inaccurate results. A common approach to this problem has been to replace the Coulomb interaction with a screened Coulomb interaction that removes singularities from the integrands in the two-electron integrals, albeit at the inelegance of having to introduce a screening factor which must precomputed or guessed. Instead of introducing screened Coulomb interactions in an ad hoc way, the method developed in this work derives an effective screened potential using a Filon-like integration approach that is based only on the lattice parameters. This approach overcomes the limitations of traditionally defined screened Coulomb interactions for calculating two-electron integrals, and makes chemistry many-body calculations tractable in periodic boundary conditions. This method has been applied to several systems for which conventional DFT methods do not work well, including the reaction pathways for the addition of H 2 to phenol and Au − 20 nanoparticle, and the electron transfer of a charge trapped state in the Fe(II) containing mica, annite.

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Section: Inclusion Of Exchange In Organic Reactions: Addition Of Halomentioning

confidence: 99%