Theoretical vibrational spectrum of (HF)(2) in argon matricesстатья
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:Argon-induced vibrational frequency shifts for the (HF)(2) dimer embedded into large argon clusters have been computed with the help of molecular dynamics simulations. The potential energy surface for the (HF)(2) . Ar-n system has been constructed with a diatomics-in-molecules potential for each Ar-H-F triangle, a point-charge model surface for (HF)(2) and pairwise Ar-Ar interactions. When combining the computed shifts with the frequencies referring to the gas-phase complex (HF)(2) we predict a vibrational spectrum of the dimer in argon matrices which is compared to experimental data.