Ab-initio correlated calculations of six N[sub 6] isomers
- Los Alamos National Lab., NM (United States)
MP2/6-31G*//MP2/6-31G* structures, energies, and vibrational frequencies have been calculated for six N[sub 6]/isomers. These isomers are the nitrogen analogues of the following carbon structures: benzene, Dewar benzene, benzvalene, triprismane, bicyclopropenyl, and a diazide. They are of interest because there are experimentally known metastable known metastable isoelectronic CH structures in some cases and because of the predicted extremely high-energy content of the nitrogen forms relative to three N[sub 2] molecules. These characteristics make some of the N[sub 6] structures prime candidates as energetic materials. The nitrogen structures are also of interest from the standpoint of quantum-chemical theory because the character (i.e., the number of imaginary vibrational frequencies) of their energy hypersurface stationary points is a strong function of the theoretical model used, e.g., of basis swet quality and/or of whether electron correlation is included in the model. Comparisons are made with a variety of ab-initio models to illustrate this point. 15 refs., 2 figs., 4 tabs.
- OSTI ID:
- 6853429
- Journal Information:
- Journal of Physical Chemistry; (United States), Journal Name: Journal of Physical Chemistry; (United States) Vol. 96:26; ISSN JPCHAX; ISSN 0022-3654
- Country of Publication:
- United States
- Language:
- English
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CHEMICAL EXPLOSIVES
COMPUTERIZED SIMULATION
DATA
ELEMENTS
ENERGY LEVELS
ENERGY STORAGE
EXCITED STATES
EXPLOSIVES
INFORMATION
ISOMERS
MECHANICS
MOLECULAR STRUCTURE
MOLECULES
NITROGEN
NONMETALS
NUMERICAL DATA
QUANTUM MECHANICS
SIMULATION
STORAGE
THEORETICAL DATA
VIBRATIONAL STATES