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- W2000492581 abstract "Abstract Ab initio quantum mechanics methods have been used to examine isomers with low spin of N 7 cluster. In additional to the previously studied five N 7 isomers, five new structures were investigated in this paper. Their structures, energies, zero point energies, net charges were calculated at the UHF/6-31G ∗ , UMP2/6-31G ∗ , B3LYP/6-31G ∗ , B3LYP/6-311+G ∗ levels. The harmonic vibrational frequencies and their infrared intensities have been predicted with SCF, MP2 and DFT methods. Two of them [structure 2 ( Cs ) and 5 ( Cs )] are reasonable local minima on the N 7 energy hypersurface at the all of the levels we used. The twisted open-chain N 7 ( C 2 v ) is still the most stable in all of the twelve N 7 isomers. Based on the NBO analysis, a new non-classical Lewis structure was suggested for the twisted open-chain N 7 ( C 2 v ), which is helpful for understanding its special bond nature. The similar and different properties between the N 7 clusters and even-number nitrogen clusters were discussed." @default.
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- W2000492581 date "2001-03-01" @default.
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- W2000492581 title "Structure and stability of new N7 isomers" @default.
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- W2000492581 doi "https://doi.org/10.1016/s0166-1280(00)00701-6" @default.
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