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- W2088054278 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)-Arn (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." @default.
- W2088054278 created "2016-06-24" @default.
- W2088054278 creator A5053991200 @default.
- W2088054278 date "2010-12-07" @default.
- W2088054278 modified "2023-09-23" @default.
- W2088054278 title "Modeling and spectral simulation of matrix-isolated molecules by density functional calculations: A case study on formic acid dimer" @default.
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- W2088054278 doi "https://doi.org/10.1063/1.3507869" @default.
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