Volume 126, Issue 14, 14 April 2007
Index of content:
Electronic spectra of jet-cooled calixarene and its van der Waals clusters: Encapsulation of a neutral atom in a molecular bowl126(2007); http://dx.doi.org/10.1063/1.2723068View Description Hide Description
The encapsulation of neutral guest has been studied for calixarene (C4A) by forming van der Waals clusters with Ar and Ne in supersonic jets. The electronic transitions of these clusters suggest that the first Ar (Ne) is encapsulated inside the C4A cavity, while the next atoms are bound outside.
126(2007); http://dx.doi.org/10.1063/1.2727444View Description Hide Description
The authors investigated the initial stage of water adsorption on Rh(111) at , using infrared reflection absorption spectroscopy. In this low coverage region, isolated water molecules and small water clusters are observed. Since thermal diffusion is suppressed at , the formation of water clusters at low coverage is controlled by both coverage and transient diffusion on the surface. Within a simple random walk model of the transient diffusion and clustering process, the authors estimate the mean lateral displacement from the first impact point to the final adsorption site to be ; an incoming water molecule on Rh(111) is trapped with eight postcollision hops on the average.
126(2007); http://dx.doi.org/10.1063/1.2721528View Description Hide Description
Photoionizationdynamics of -alanine is studied by the trajectory simulations using the ab initio potential energy surface. Vertical photoionization in the spirit of the Franck-Condon principle is assumed both for the adiabatic and thermostatic simulations. Both intramolecular proton transfer and fragmentation while only the proton transfer are found in the thermostatic and adiabatic simulations, respectively, for the conformer having the intramolecular hydrogen bond N⋯H–O. The theoretical predictions are in line with the experimental observations available in the literatures. It is reported for the first time that the thermostatic temperatures strongly affect the fragmentation processes induced by photoionization.