摘要
利用密度泛函理论(DFT)方法结合等键反应设计,在B3LYP/6-311G*水平上对LLM-105及其类似物的生成热进行了计算,并结合分子的电子结构讨论了目标物的相对稳定性.
The heat of formation for LLM - 105 and its analogues was calculated accurately by using density functional theory （DFT） and means of designed isodesmic reaction at B3 LYP/6 - 311 G ＊ level. Combined with the electronic structure of these molecular, the relative stability of object compounds was discussed.
出处
《安徽大学学报（自然科学版）》
CAS
北大核心
2007年第2期63-66,共4页
Journal of Anhui University(Natural Science Edition)
基金
西南科技大学自然科学类重点基金资助项目(053118)
