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• W1998743319 abstract "B3LYP/6-31G* and MP2/6-31*-type calculations using the Gaussian 94 program were carried out to study N10 molecules. Geometrical optimization, vibrational frequencies and thermal chemical calculations of six different molecular structures of N10 were compared. According to the results presented herein, among the various structures, D2d and C3v molecules, together with D5h and C3v caged single bonded clusters were found to represent local minima. Moreover, the staggered type N10(D2d) molecule was found to be the most stable structure among all the N10 structures. With one imaginary frequency, the planar eclipsed type N10(D2h), is the internal rotation transition state of N10(D2d) molecule. In addition, N10(D3h) with a planar structure of fused triple five-membered rings is the transition state of the trigonal pyramid N10(C3v) molecule. However, in the B3LYP-type calculation, N10(D3h) is a second order transition state with two imaginary frequencies." @default.
• W1998743319 created "2016-06-24" @default.
• W1998743319 creator A5000215531 @default.
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• W1998743319 date "2000-01-01" @default.
• W1998743319 modified "2023-10-18" @default.
• W1998743319 title "Corrigendum to ‘Theoretical study of various N 10 structures’ [J. Mol. Struct. (Theochem) 459 (1999) 113]" @default.
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• W1998743319 doi "https://doi.org/10.1016/s0166-1280(99)00350-4" @default.
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