12
$\begingroup$

What software currently can be accessibly used to calculate collision cross section using the geometries obtained from DFT? In my case, Q-Chem is used for geometry optimization.

The goal is to compute cross-section which can be compared with CCS (collisional cross-section) obtained from Ion Mobility Mass Spectrometry experiments where gases like N2, Ar or He could be used. I found relevant papers in Organometallics and PCCP as examples of calculations of CCS.

I'm aware of iMos, but I haven't tested it yet. Is there any other software which is capable of performing this calculation?

$\endgroup$
14
  • $\begingroup$ +1. Just added some tags since this is asking for a software-recommendations question. Would "cross-section" be an appropriate tag instead of the more specific "collisional-cross-section" ? $\endgroup$ Aug 22 '20 at 14:34
  • $\begingroup$ @NikeDattani, could you please review edited question? I have also added two references for papers where such calculations were accomplished. $\endgroup$ Aug 23 '20 at 16:10
  • $\begingroup$ Sorry for not replying to your last comment, I don't know how I missed it. Can you tell us what specific molecules or atoms are colliding with N2, Ar or He? $\endgroup$ Sep 6 '20 at 3:12
  • $\begingroup$ They are small organic and organometallic molecules: small peptides, purely organic substances, transition metal complexes, etc. $\endgroup$ Sep 7 '20 at 6:49
  • 1
    $\begingroup$ Most of the time if something is available for linux, you can get it running in macOS in my experience. Optionally, replace the other software that is a problem in this case, the macOS :) $\endgroup$ Sep 13 '20 at 0:17
7
$\begingroup$

iMos

iMos is Ion Mobility Software based on MATLAB parallelized code that can model Collisional Cross-Section. Tool is available for macOS, Linux and Windows and developed by Carlos Larriba-Andaluz. Installer, code comments and tutorials can be found here.

$\endgroup$
0

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Not the answer you're looking for? Browse other questions tagged or ask your own question.