Quantum chemical calculations of nitrogen cages N_(12)

作     者：QU Hong, LI Qianshu and ZHU HesunSchool of Chemical Engineering and Materials Science of Beijing Institute of Technology, Beijing 100081, China Stale Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023, China 

作者机构：School of Chemical Engineering and Materials Science of Beijing Institute of Technology Beijing China State Key Laboratory of Theoretical and Computational Chemistry Jilin University Changchun China 

出 版 物：《Chinese Science Bulletin》 (科学通报(英文版))

年 卷 期：1997年第42卷第6期

页      面：462-465页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 

基　　金：National Natural Science Foundation of China NSFC: 29290302 

主　　题：nitrogen cage ab initio calculation HEDM. 

摘      要：WHILE carbon fullerenes are studied theoretically, we tend to predict if there may be some pure nitrogen molecules which possibly consist of the same geometric structures as carbon fullerenes. Experimentally Vogler et al. have obtained the intermediate absorbed at 380 nm which was assigned to N6 molecules in 1980. Some reports of ab initio calculations have appeared concerning theoretical aspects of nitrogen cage-like structures. Bliznyuk et *** the geometrical structure of N20 molecules with Ih symmetry at HF level, showing that N20 has a metastable dodecahedral geometry, with 209.34 kJ of nitrogen atoms more than that of 10N2. The N20 molecule might be a very effective high energy density