Theoretical studies of NH4+ (H2O)20 and NH3(H2O)20H+ clusters

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Abstract

The MP2/6-31G*// HF/6-31G*, B3LYP/6-31G* level studies on NH4+(H2O)20 suggest that the cluster with a NH4+ ion in the dodecahedral cavity (isomer 1) has almost the same energy as the cluster with a NH4+ ion on the cage surface and a neutral water molecule in the cavity (isomer 2). The NH3(H2O)20H+ cluster (isomer 3) with a neutral NH3 molecule in the cavity and a hydronium ion on the surface is significantly less stable. These results are sharply different from those of (H2O)21H+ isomers in which hydronium ion is always on the cage surface [Chem. Phys. Lett. 319 (2000) 440] and a neutral water molecule in the cavity.

Original languageEnglish (US)
Pages (from-to)201-207
Number of pages7
JournalChemical Physics Letters
Volume338
Issue number2-3
DOIs
StatePublished - Apr 20 2001

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Isomers
isomers
hydronium ions
cavities
Molecules
Ions
molecules
Water
water
ions
hydronium ion
energy

All Science Journal Classification (ASJC) codes

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

Cite this

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title = "Theoretical studies of NH4+ (H2O)20 and NH3(H2O)20H+ clusters",
abstract = "The MP2/6-31G*// HF/6-31G*, B3LYP/6-31G* level studies on NH4+(H2O)20 suggest that the cluster with a NH4+ ion in the dodecahedral cavity (isomer 1) has almost the same energy as the cluster with a NH4+ ion on the cage surface and a neutral water molecule in the cavity (isomer 2). The NH3(H2O)20H+ cluster (isomer 3) with a neutral NH3 molecule in the cavity and a hydronium ion on the surface is significantly less stable. These results are sharply different from those of (H2O)21H+ isomers in which hydronium ion is always on the cage surface [Chem. Phys. Lett. 319 (2000) 440] and a neutral water molecule in the cavity.",
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Theoretical studies of NH4+ (H2O)20 and NH3(H2O)20H+ clusters. / Khan, Arshad.

In: Chemical Physics Letters, Vol. 338, No. 2-3, 20.04.2001, p. 201-207.

Research output: Contribution to journalArticle

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