title: Modeling and spectral simulation of matrix-isolated molecules by density functional calculations: a case study on formic acid dimer.
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.
authors.affiliation: National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba-West, Onogawa 16-1, Tsukuba, Ibaraki 305-8569, Japan. f-ito@aist.go.jp
authors.forename: Fumiyuki
authors.initials: F
authors.lastname: Ito
mesh_terms: D001128:Argon / Q000737:chemistry; D019281:Dimerization; D005561:Formates / Q000737:chemistry*; D046911:Macromolecular Substances / Q000737:chemistry; D008956:Models, Chemical; D008958:Models, Molecular; D011789:Quantum Theory; D013057:Spectrum Analysis
chemical_list: D005561:Formates; D046911:Macromolecular Substances; C030544:formic acid; D001128:Argon