Quantum-chemical model calculations on the acidic site of zeolites including Madelung-potential effects

M. Allavena, K. Seiti, E. Kassab, Gy Ferenczy, J. G. Ángyán

Research output: Contribution to journalArticle

43 Citations (Scopus)

Abstract

Isolated cluster calculations on the hydrogen-bonded complex between a model of acidic sites in zeolites and the ammonia molecule have shown no appreciable difference between the neutral and ionic (proton transferred) forms, although experimental evidence indicates that the latter should be more stable. In the present work we demonstrate that the effect of the crystal field, when considered explicitly in the quantum-chemical calculations, significantly stabilizes the ion-pair form of the complex. The problems associated with the definition of a cluster in a covalently bonded extended system and the inclusion of long-range electrostatic effects are discussed in some detail.

Original languageEnglish
Pages (from-to)461-467
Number of pages7
JournalChemical Physics Letters
Volume168
Issue number5
DOIs
Publication statusPublished - May 11 1990

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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