A theoretical study of saturated sp(3) nitrogen rings

作者：Corretja Benoit; Evangelisti Stefano; Suaud Nicolas^*

来源：Journal of Molecular Structure (Theochem), 2008, 863(1-3): 9-15.

DOI：10.1016/j.theochem.2008.05.005

• ab initio calculations
• geometry optimization
• hexagonal sp(3) N rings
• energetic material

Ab initio Calculations oil molecular structures composed of hexagonal rings of sp(3)-hybridated nitrogen atoms (the external nitrogen atoms being Saturated with hydrogens) are presented. All the Studied systems are local minima oil the potential energy surface, and dissociate producing nitrogen dimer and ammonia in different proportions. A periodic Hartree-Fock study of the infinite layer is also presented, and it is shown that the Molecular structural parameters quickly converge towards the infinite-system values. Accordingly to the computed dissociation energies, these systems have a very high energy content.

• 出版日期2008-8-30