A local collision probability approximation for predicting momentum transfer cross sections.

Area of Science:

• Physical Chemistry
• Computational Chemistry
• Analytical Chemistry

Background:

• Ion mobility spectrometry relies on accurate molecular momentum transfer cross sections.
• Current methods like the trajectory method can be computationally intensive.

Purpose of the Study:

• Introduce and validate the local collision probability approximation (LCPA) method.
• Enable efficient computation of momentum transfer cross sections for ion mobility spectrometry.

Main Methods:

• Replaced non-local scattering trajectories with a local collision probability function.
• Utilized the same analyte-buffer interaction potential as the trajectory method.
• Calculated cross sections using a projection-type method with shape factor correction.

Main Results:

• LCPA demonstrated close agreement with trajectory calculations across 208 carbon clusters.
• The method proved effective for various molecular sizes and concavities.
• Validated LCPA's suitability for ion mobility spectrometry applications.

Conclusions:

• The LCPA method offers an efficient alternative for calculating momentum transfer cross sections.
• LCPA is well-suited for use in ion mobility spectrometry with diverse buffer gases.
• This approximation facilitates broader application of computational methods in ion mobility studies.