Ultrafast dynamics cluster structures

Similar works were performed for the description of the photo-physics of formamide in an Ar matrix [855], the nonadiabatic deactivation of azomethane in gas phase, water and -hexane [856], the cis-trans isomerization of iV-methyl-acetamide in water [516] and the ultrafast nonadiabatic dynamics of Nat in a water cluster [857]. By comparing to an older work of Koch et al. [857] the latter study allows an insight into the importance of polarizable force fields for the description of charge-transfer (CT) states. Solvent effects on the vertical spectra of small carbonyl compounds were computed by Malaspina et al. [858], Nielsen et al. [859] and Lin and Gao [860]. Using CASSCF approaches in combination with the solvent model based on the polarizable NEMO force field [861], Hermida-Ramon et al. studied the influence of water as a solvent on the balance between zwitterionic and biradical valence structures of methylene peroxide [862]. 

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