Floating orbital geometry optimization

Huber et al., using ab initio SCF calculations both by FOGO (floating orbital geometry optimization) and LCAO-MO methods, have shown that the postulated molecule should spontaneously decay into 3N2, although the possibility of stabilization by solvation cannot be ruled out, and that open-chain Nj in C2 symmetry is more stable than cyclic in D h symmetry by 100 kJ mor <82AG(E)64, 83JST(14)351>. 

H. Huber, Chem. Phys. Lett., 62, 95 (1979). Geomet Optimization in Ab Initio SCF Calculation. Floating Orbital Geometry Optimization Applying the Hellmann-Feynman Force. 

Structural Considerations and Spectroscopic Properties.—The geometry of three conformations of cyclopentane, planar half chair (C2), and envelope (CJ, has been investigated by means of a floating spherical Gaussian orbital model which allows for extensive optimization of geometry. Relative to the half-chair the and planar forms were calculated to be 2.6 and 9.8 kcal mol less stable, values which are larger than found previously. 

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