• 作者： 陳成 ; 孫光中 ; 盧力華
• 作者服務機構： 中正理工學院應用化學研究所
• 中文摘要： Both STO-3G ab initio and s-p separation-type-modified INDO semiempirical methods were applied to molecular-orbital calculation of the N/sub 20/ molecule. From these two methods, the optimized bond distances between the nearest N atoms (d/sub n-n/) and the most calculated thermodynamic data are close to each other. The positive values of.DELTA.H/sub a//sup o/ and .DELTA.G/sub a//sup o/ for the atomization reaction in this work prove that N/sub 20/ is stable. In contrast to conventional INDO and MINDO/3, but similar to former AM1 and MNDO calculations, both.DELTA.H/sub f//sup o/ and .DELTA.G/sub f//sup o/ are positive in the formation reaction, which indicates that N/sub 20/ belongs to the category of high-energy molecules.
• 英文摘要： --
• 中文關鍵字： 20-Nitrogen (N/Sub 20/) Molecule; Ab Initio; Molecular Orbital; Gibbs Free Energy; Enthalpy
• 英文關鍵字： 氮二十分子；從頭計算；分子軌域；吉布士自由能；焓(熱函)