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Theoretical study of the N 10 clusters without double bonds
Author(s) -
Ren Yi,
Wang Xin,
Wong NingBew,
Tian AnMin,
Ding Fujiang,
Zhang Liangfu
Publication year - 2001
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/1097-461x(2001)82:1<34::aid-qua1013>3.0.co;2-1
Subject(s) - maxima and minima , hypersurface , ab initio , chemistry , molecule , potential energy surface , double bond , quantum chemical , computational chemistry , molecular physics , pure mathematics , mathematics , organic chemistry , polymer chemistry , mathematical analysis
Quantum chemical ab initio methods have been used to examine nine N 10 clusters without double bonds. In additional to the three N 10 isomers previously studied in the literature, six new N 10 structures were investigated. Fully geometry optimization, harmonic vibrational frequency, and thermodynamics calculation of nine different N 10 molecules were performed at the RHF/6‐31G*, B3LYP/6‐31G*, and MP2/6‐31G* levels. All of the nine structures were found to be local minima on the energy hypersurface at the RHF/6‐31G* level, whereas eight structures are stable at the B3LYP/6‐31G* level. At the MP2/6‐31G* level, seven local minima were found. They would be potential high‐energy density material (HEDM). According to the results presented herein, the structure N 10 [ V ( C 2 v )] is the most stable molecule of all the N 10 clusters without double bonds. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 82: 34–43, 2001