MNDO study of charged complexes of dodecahedron-shaped C20 with Li

Zdeněk Slanina, Ludwik Adamowicz

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15 Citations (Scopus)

Abstract

Singly charged complexes of dodecadedron-shaped C20 with Li were studied by means of the MNDO semiempirical method and optimal structures, energies and harmonic vibrations were obtained for C20, C202-, [C20·Li]+ and [C20·Li]-. Two locations of the Li atom were treated (external and internal) and the external complexes were found to be thermodynamically more stable by at least 600 kJ mol-1. The internal location is, however, kinetically stabilized by a potential barrier of about 1000 kJ mol-1. The interactions with the Li atom do not produce substantial changes in the cage geometry, but they can be well seen in the vibrational patterns.

Original languageEnglish (US)
Pages (from-to)33-37
Number of pages5
JournalJournal of Molecular Structure: THEOCHEM
Volume281
Issue number1
DOIs
StatePublished - Apr 22 1993

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Vibration
Atoms
atoms
harmonics
vibration
Geometry
geometry
interactions
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

MNDO study of charged complexes of dodecahedron-shaped C20 with Li. / Slanina, Zdeněk; Adamowicz, Ludwik.

In: Journal of Molecular Structure: THEOCHEM, Vol. 281, No. 1, 22.04.1993, p. 33-37.

Research output: Contribution to journalArticle

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