期刊名称：Proceedings of the National Academy of Sciences
印刷版ISSN：0027-8424
电子版ISSN：1091-6490
出版年度：1999
卷号：96
期号：7
页码：3494-3495
DOI：10.1073/pnas.96.7.3494
语种：English
出版社：The National Academy of Sciences of the United States of America
摘要：The structures and stabilities of helionitronium trication NO2He3+ and helionitrosonium trication HeNO3+ were calculated at the ab initio MP2/6-31G** level. The Cs symmetry structure was found to be a minimum for the NO2He3+ trication, which is isoelectronic and isostructural with the previously studied NO2H2+. Dissociation of the Cs symmetry structure into NO+ and OHe2+ is thermodynamically preferred by 183.1 kcal/mol (1 cal = 4.18 J), although a kinetic barrier of 12.4 kcal/mol has to be overcome. The C{infty}v symmetry structure was also found to be a minimum for the HeNO3+ trication.
