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Comparison between ab Initio and Modified INDO‐MO Calculations of N 20
Author(s) -
Chen Cheng,
Sun KungChung,
Lu LiHwa
Publication year - 1993
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.199300029
Subject(s) - mindo , mndo , chemistry , ab initio , molecule , molecular orbital , computational chemistry , bond length , atomic physics , organic chemistry , physics
Both STO‐3G ab initio and s‐p separation‐type‐modified INDO semiempirical methods were applied to molecular‐orbital calculation of the N 20 molecule. From these two methods, the optimized bond distances between the nearest N atoms (d n‐n ) and the most calculated thermodynamic data are close to each other. The positive values of ΔH a ° and ΔG a ° for the atomization reaction in this work prove that N 20 is stable. In contrast to conventional INDO and MINDO/3, but similar to former AMI and MNDO calculations, both ΔH r ° and ΔG r ° are positive in the formation reaction, which indicates that N 20 belongs to the category of high‐energy molecules.