Proton–donor properties of water and ammonia in van der Waals complexes with rare‐gas atoms. Kr–H2O and Kr–NH3

Proton‐donor properties of water and ammonia in van der Waals complexes. Be–H2O and Be–NH3

Scattering of NH3 and ND3 with rare gas atoms at low collision energy.

We present a theoretical study of elastic and rotationally inelastic collisions of NH3 and ND3 with rare gas atoms (He, Ne, Ar, Kr, Xe) at low energy. Quantum close-coupling calculations have been performed for energies between 0.001 and 300 cm(-1). We focus on collisions in which NH3 is initially in the upper state of the inversion doublet with j = 1, k = 1, which is the most relevant in an ex...

Van der Waals bond lengths and electronic spectral shifts of the benzene---Kr and benzene---Xe complexes

Rotationally resolved WV-spectra are presented for the 4 bands of benzene-Kr and benzene-Xe complexes yielding precise rotational constants and van der Waals bond lengths for the ground and excited vibronic state, and electronic band shifts. These values complement the previously published data for the other rare gases and the various quantities have now been determined for all the benzene-rare...

Estimation of second virial coefficients for rare gases in thermodynamic views

Using the Gaussian 2003 software and MP2/ 6–311 ++ G** method for He: He, Ne:Ne andMP2/6-31G method for Ar: Ar, Kr: Kr and HF/STO-3G method for Xe: Xe, the optimizedinteraction energies between two like atoms of rare gases (He, Ne, Ar, Kr and Xe) as a functionof the distances between the centers of two considered atoms were evaluated and the resultswere interpreted according to the Lennard – Jo...

Negative-Ion Enhancements in Electron-Stimulated Desorption of CF2Cl2 Coadsorbed with Nonpolar and Polar Gases on Ru(0001)

Electron-stimulated desorption of F and Cl from submonolayer CF2Cl2-covered Ru(0001) is strongly affected by coadsorption of polar molecules (H2O and NH3) and nonpolar rare-gas atoms (Xe, Kr, and Ar). Giant anionic enhancements (up to 102-104) are observed for polar molecules, which are several orders of magnitude higher than by nonpolar atoms. The giant enhancements are attributed to enhanced ...