Theoretical and experimental research on excimer like (N 2) 2 dimer: potential energy curves and spectra

Abstract

Theoretical ab initio calculations for a number of symmetry groups of (N 2) 2 dimer are performed with an emphasis on the intermolecular distance 1.2⩽ R⩽2.5 Å. Except for the D 2h group, the ground and excited state potential energy curves of most of the symmetry groups are repulsive in this region. The theoretical results indicated that there exists an excimer like electric dipole transition between the excited singlet states a 1B 2g and a 1B 3u of the D 2h symmetry group. The oscillator strength and theoretical spectra are calculated. Experimentally observed emission spectra for the excimer-like (N 2) 2 dimer is found to be in good agreement with our theoretical calculations.