Tert-butyl 3-iodo-5-nitro-1H-indazole-1-carboxylate
CAS Number:
459133-69-8
Molecular Formula:
C12H12IN3O4
A local collision probability approximation for predicting momentum transfer cross sections
Literature Information
Publication Date
2015-07-10
DOI
10.1039/C5AN00712G
Impact Factor
4.616
Authors
View Original
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.
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Source Journal
Analyst
CiteScore:
7.8
Self-citation Rate:
5.6%
Articles per Year:
653
Analyst publishes analytical and bioanalytical research that reports premier fundamental discoveries and inventions, and the applications of those discoveries, unconfined by traditional discipline barriers.
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Methyl 3-({2'-[(E)-(hydroxyhydrazono)methyl]-4-biphenylyl}methyl)-2-oxo-2,3-dihydro-1H-benzimidazole-4-carboxylate
CAS Number:
1499167-72-4
Molecular Formula:
C23H20N4O4
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