Oct 24, 2003 · In the current study, a variety of N12 cages with all single bonds are examined by theoretical calculations to determine which ones are the most thermodynamically stable. Calculations are carried out using Hartree−Fock (HF) theory, gradient-corrected density functional theory (DFT), and Moller−Plesset perturbation theory (MP2 and MP4).

Oct 24, 2003 · It is important to know which nitrogen molecules will be stable and which will not. In the current study, a variety of N12 cages with all single bonds are examined by theoretical calculations to determine which ones are the most thermodynamically stable.

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Dec 1, 2003 · It is important to know which nitrogen molecules will be stable and which will not. In the current study, a variety of N(12) cages with all single bonds are examined by theoretical calculations to determine which ones are the most thermodynamically stable.

In this study, we will further consider the N12 cage-like isomers: an N12 structure with D6h symmetry and a structure with D3d symmetry. We explore the existing possibilities of N12 molecules. Ab initio molecular orbital calculations were carried out for the N12 isomers.

It is important to know which nitrogen molecules will be stable and which will not. In the current study, a variety of N(12) cages with all single bonds are examined by theoretical calculations to determine which ones are the most thermodynamically stable.

In the current study, a variety of N(12) cages with all single bonds are examined by theoretical calculations to determine which ones are the most thermodynamically stable. Much recent attention has been given to molecules containing only nitrogen atoms.

Dec 1, 2003 · The energetic properties, detonation performance, and stability of four CxNy cages designed based on the most stable N12 cage were researched comparison with hexaazaisowurtzitane and cubane.

Dec 1, 2003 · In the current study, a variety of N12 cages with all single bonds are examined by theoretical calculations to determine which ones are the most thermodynamically stable. Calculations are carried out using Hartree−Fock (HF) theory, gradient-corrected density functional theory (DFT), and Moller−Plesset perturbation theory (MP2 and MP4).

In the current study, nitrogen cage molecules are examined to determine the stabilizing effect of substituting the triangle nitrogens with an element that more naturally forms triangles, namely phosphorus, which is valence isoelectronic with nitrogen. What makes an N12 cage stable?