Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9575316 | Chemical Physics | 2005 | 14 Pages |
Abstract
A new four-dimensional potential energy surface has been developed for N2 dimer. Ab initio calculations were performed with the cc-pVXZ correlation consistent basis set. For calculating the PES of the N2 dimer, we have chosen to follow the supermolecular Møller-Plesset perturbation theory up to second order (MP2). Our MP2 results show that the most stable structure of N2 dimer is the slipped parallel form with θa = 50, θb = 50, Ï = 0 conformation with 7.7 a.u. and 487.6 μH values of equilibrium distance and energy.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Mohamad H. Karimi Jafari, Ali Maghari, Shant Shahbazian,