Theoretical study of various N_(10) structures

摘要

B3LYP/6-31G~* and MP2/6-31~*-type calculations using the Gaussian 94 program were carried out to study N_(10) molecules. Geometrical optimization, vibrational frequencies and thermal chemical calculations of six different molecular structures of N_(10) were compared. According to the results presented herein, among the various structures, D_(2d) and C_(3v) molecules, together with D_(5h) and C_(3v) caged single bonded clusters were found to represent local minima. Moreover, the staggered type N_(10)(D_(2d)) molecule was found to be the most stable structure among all the N_(10) structures. With one imaginary frequency, the planar eclipsed type N_(10)(D_(2h)), is the internal rotation transition state of N_(10)(D_(2d)) molecule. In addition, N_(10)(D_(3h)) with a planar structure of fused triple five-membered rings is the transition state of the trigonal pyramied N_(10)(C_(3v)) molecule. However, in the B3LYP-type calculation, N_(10)(D_(3h)) is a second order transition state with two imaginary frequencies.