Exploration of the NH3-H2 van der Waals interaction by high level ab initio calculations

Mirjana Mladenović*, Marius Lewerenz, Geraldine Cilpa, Pavel Rosmus, Gilberte Chambaud

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

9 Citations (Scopus)

Abstract

The intermolecular potential energy for the van der Waals complex between ammonia and the hydrogen molecule has been studied by means of the coupled cluster CCSD(T) method and aug-cc-pVXZ (X = D, T, Q, 5) basis sets and with inclusion of the Boys and Bernardi counterpoise correction. For sufficiently large basis sets the only true electronic minimum energy structure of NH3-H2 is found to possess C3v point group symmetry. Various minimum energy paths for the relative motion of NH3 and H2 are analysed in order to understand the topography of the intermolecular potential. The complete basis set limit for the electronic dissociation energy is estimated to be about 253 cm-1 at the CCSD(T) level.

Original languageEnglish
Pages (from-to)237-246
Number of pages10
JournalChemical Physics
Volume346
Issue number1-3
DOIs
Publication statusPublished - 4 May 2008
MoE publication typeA1 Journal article-refereed

Keywords

  • Ab initio calculations
  • BSSE
  • Electric properties
  • NH-H
  • Potential energy surface
  • van der Waals complexes

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