Structural information from ion mobility measurements

Effects of the long-range potential

M. F. Mesleh, J. M. Hunter, A. A. Shvartsburg, George C Schatz, M. F. Jarrold

Research output: Contribution to journalArticle

722 Citations (Scopus)

Abstract

In a number of recent studies, information about the structure of large polyatomic ions has been deduced from gas phase ion mobility measurements by comparing mobilities measured in helium to those estimated for assumed geometries using a hard sphere projection approximation. To examine the validity of this approach, we have compared mobilities calculated using the hard sphere projection approximation for a range of fullerenes (C20-C240) to those determined from trajectory calculations with a more realistic He-fullerene potential. The He-fullerene potential we have employed, a sum of two-body 6-12 interactions plus a sum of ion-induced dipole interactions, was calibrated using the measured mobility of C60+ in helium over an 80-380 K temperature range. For the systems studied, the long-range interactions between the ion and buffer gas have a small, less than 10%, effect on the calculated mobility at room temperature. However, the effects are not insignificant, and in many cases it will be necessary to consider the long-range interactions if the correct structural assignments are to be made from measured ion mobilities.

Original languageEnglish
Pages (from-to)16082-16086
Number of pages5
JournalJournal of Physical Chemistry
Volume100
Issue number40
Publication statusPublished - Oct 3 1996

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Fullerenes
Ions
Helium
fullerenes
ions
Gases
projection
helium
Heavy ions
interactions
Buffers
Trajectories
approximation
Temperature
Geometry
buffers
trajectories
vapor phases
dipoles
room temperature

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Mesleh, M. F., Hunter, J. M., Shvartsburg, A. A., Schatz, G. C., & Jarrold, M. F. (1996). Structural information from ion mobility measurements: Effects of the long-range potential. Journal of Physical Chemistry, 100(40), 16082-16086.

Structural information from ion mobility measurements : Effects of the long-range potential. / Mesleh, M. F.; Hunter, J. M.; Shvartsburg, A. A.; Schatz, George C; Jarrold, M. F.

In: Journal of Physical Chemistry, Vol. 100, No. 40, 03.10.1996, p. 16082-16086.

Research output: Contribution to journalArticle

Mesleh, MF, Hunter, JM, Shvartsburg, AA, Schatz, GC & Jarrold, MF 1996, 'Structural information from ion mobility measurements: Effects of the long-range potential', Journal of Physical Chemistry, vol. 100, no. 40, pp. 16082-16086.
Mesleh, M. F. ; Hunter, J. M. ; Shvartsburg, A. A. ; Schatz, George C ; Jarrold, M. F. / Structural information from ion mobility measurements : Effects of the long-range potential. In: Journal of Physical Chemistry. 1996 ; Vol. 100, No. 40. pp. 16082-16086.
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