Characterization of Equilibrium Structure for N_2-N_2 Dimer in 1.2A ≤ R ≥ 2.5A Region Using DFT Method

摘要

Density Functional Theory (B3PW91 and B3LYP) has been used to investigate the equilibrium geometries and potential energy curves of singlet ground state of N_2-N_2 dimer for 1.20A ≤ R ≥ 2.50A. D2h symmetry proved to be the most stable. The effects of the BSSE upon the optimized geometries and potential energy curves of D2h group have been studied. The BSSE is found to 1-2% for Density Functional Theory with 6-311++G~(**) basis set.