摘要
用价轨道双ζ型基,在B(32)H322-等研究的基础上继续对C12B20、C12B20H32及其正离子进行从头计算,并对照C2B30、B32和B32H322-的计算结果讨论其成键特性、稳定性及得电子反应活性.
Based on the calculations for B32H322+ and so on , the ab initio calculations are continuously performed for C12B20 ,C12B20H32 and its cations by using Gaussian basis sets of double zeta quality for valence orbital. Their thermal stabilities,bonding characters and reactivities of accepted electrons are discussed by comparing with the calculated results of C2B30,B32 and B32H322-.
出处
《高等学校化学学报》
CSCD
北大核心
1994年第8期1214-1216,共3页
Chemical Journal of Chinese Universities
基金
国家自然科学基金
关键词
碳硼烷
碳簇化合物
从头计算
Carborane
Electron count rule
Thermal stability