Volume 113, Issue 11, 15 September 2000
Index of content:
Quantum calculations of the effect of bend excitation in methane on the HCl rotational distribution in the reaction113(2000); http://dx.doi.org/10.1063/1.1308049View Description Hide Description
We report novel, reduced dimensionality quantum calculations of the effect of bend excitation in methane on the rotational distribution of HCl in the reaction We use a modification of a semiempirical potential developed by Yu and Nyman in these calculations. Reaction probabilities for zero total angular momentum are obtained using an wave packet method for selected HCl rotational states (in the ground vibrational state) and summed over final CH bend/stretch states in The calculations are done in two ranges of the total energy. In the low energy range only the ground bend/stretch state of is open, and in the higher energy range that state and the second excited bend state are energetically open. With just the ground state of open we find a cold, unimodal rotational distribution of HCl, in qualitative agreement with experiment. With the opening of the excited bend state we find a multimodal HCl rotational distribution. We rationalize these results using a simple Franck–Condon argument.
113(2000); http://dx.doi.org/10.1063/1.1308050View Description Hide Description
The evolution of the activation energy of the conductivity depends on the nature of the exchanged cations, and differs in faujasites X and Y. This surprising phenomenon, reported in many works, is not yet satisfactorily explained. A qualitative explanation is proposed based on well-known results obtained in the study of the interactions between chemical species, by means of density functional theory.
113(2000); http://dx.doi.org/10.1063/1.1308562View Description Hide Description
In this communication, we present the first measurement of the electric dipole polarizability of alkali–halide clusters with one excess electron. The polarizability is strongly size dependent. Very large values are observed for certain sizes. Ionization potentialmeasurement is also presented for comparison.