Modeling and spectral simulation of matrix-isolated molecules by density functional calculations: A case study on formic acid dimer

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 obtaine...

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Veröffentlicht in:	The Journal of chemical physics 2010-12, Vol.133 (21), p.214502-214502-9
1. Verfasser:	Ito, Fumiyuki
Format:	Artikel
Sprache:	eng
Schlagworte:	Argon - chemistry Dimerization Formates - chemistry Macromolecular Substances - chemistry Models, Chemical Models, Molecular Quantum Theory Spectrum Analysis
Online-Zugang:	Volltext
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