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Issue 20, 2015
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A local collision probability approximation for predicting momentum transfer cross sections

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Abstract

The local collision probability approximation (LCPA) method is introduced to compute molecular momentum transfer cross sections for comparison to ion mobility experiments. The LCPA replaces the (non-local) scattering trajectory used in the trajectory method to describe the collision process by a (local) collision probability function. This momentum transfer probability is computed using the exact same analyte–buffer interaction potential as used in the trajectory method. Subsequently, the momentum transfer cross section ΩLCPA(T) is calculated in a projection-type manner (corrected for shape effects through a shape factor). Benchmark calculations on a set of 208 carbon clusters with a range of molecular size and degree of concavity demonstrate that LCPA and trajectory calculations agree closely with one another. The results discussed here indicate that the LCPA is suitable to efficiently calculate momentum transfer cross sections for use in ion mobility spectrometry in conjunction with different buffer gases.

Graphical abstract: A local collision probability approximation for predicting momentum transfer cross sections

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Publication details

The article was received on 13 Apr 2015, accepted on 09 Jul 2015 and first published on 10 Jul 2015


Article type: Paper
DOI: 10.1039/C5AN00712G
Citation: Analyst, 2015,140, 6804-6813

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    A local collision probability approximation for predicting momentum transfer cross sections

    C. Bleiholder, Analyst, 2015, 140, 6804
    DOI: 10.1039/C5AN00712G

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