화학공학소재연구정보센터
Journal of Chemical Physics, Vol.108, No.21, 8964-8975, 1998
Infrared predissociation spectra of Ne-n-HN2+ clusters (n=1-5)
Infrared predissociation spectra of Ne-n-HN2+ (n = 1-5) cluster ions have been recorded in the vicinity of the N-H stretching vibration (nu(1)) of HN2+. Several bands of the Ne-HN2+ dimer are rotationally resolved and provide direct information on the geometry, intermolecular stretching and bending frequencies, and complexation induced frequency shift of the nu(1) vibration. The Ne-HN2+ complex has a linear, proton bound structure with an average separation between the Ne atom and the HN2+ center-of-mass of [1/R-2](-1/2)=3.28 Angstrom. The observed characteristics of the dimer are reproduced by a two-dimensional intermolecular potential energy surface calculated at the MP2 level, that is adiabatically corrected to account for the coupling of the intramolecular N-H stretching and intermolecular motions. The binding energy in the vibrational ground slate of the complex is found to be 795 cm(-1) and increases to 1005 cm(-1) upon excitation of the N-H stretching vibration. Although the spectra of the larger complexes are not rotationally resolved, shifts in the nu(1) transition frequency suggest that the larger clusters possess structures where the Ne atoms are weakly attached to the side of a linear Ne-HN2+ core.