AI Article Synopsis
- The supermolecule approach models how molecules, like formic acid dimers (FAD), interact with a solid argon matrix by looking at the first layer of surrounding atoms.
- Density functional calculations were conducted to determine the structural stability and simulated spectra for FAD-argon clusters with 21 to 26 argon atoms.
- Results suggest that the tetrasubstitutional site on the Ar(111) plane is the most stable location for FAD, aligning well with experimental matrix shifts.
Article Abstract
The supermolecule approach has been used to model molecules embedded in solid argon matrix, wherein interaction between the guest and the host atoms in the first solvation shell is evaluated with the use of density functional calculations. Structural stability and simulated spectra have been obtained for formic acid dimer (FAD)-Ar(n) (n = 21-26) clusters. The calculations at the B971∕6-31++G(3df,3pd) level have shown that the tetrasubstitutional site on Ar(111) plane is likely to incorporate FAD most stably, in view of consistency with the matrix shifts available experimentally.
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| http://dx.doi.org/10.1063/1.3507869 | DOI Listing |
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