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Comparisons of the theoretical calculation of nitrogen clusters by semiempirical MO method
Author(s) -
Chen Cheng,
Sun KuangChung
Publication year - 1996
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/(sici)1097-461x(1996)60:7<1709::aid-qua54>3.0.co;2-s
Subject(s) - nitrogen , chemistry , delocalized electron , work (physics) , molecule , computational chemistry , molecular orbital , computation , symmetry (geometry) , bond length , atomic physics , molecular physics , chemical physics , thermodynamics , physics , organic chemistry , mathematics , geometry , algorithm
Various nitrogen clusters, N x , are selected for the present theoretical study. The number of nitrogen atoms chosen in this work varies from x = 8 to x = 32. PM3, which is known as one of the best semiempirical methods, is selected for the self‐consistent molecular orbital calculations. The geometrical optimization, vibrational frequencies, and thermochemical computations are all involved for various types of molecular nitrogen clusters. The results show that all N x 's belong to the category of stable high‐energy compounds. Comparison of average bond energy and delocalization energy of all cases reveals that N 20 ( I h symmetry) is the most stable molecule among all the nitrogen clusters studied. In addition, our results show five‐membered rings are the most favored in the structures of nitrogen clusters (N x ). © 1996 John Wiley & Sons, Inc.