火炸药学报Issue(4)：30-34,5.
氮氟化合物生成焓的理论预测
Theoretical Prediction of the Heats of Formation for Nitrogen Fluorides
摘要
Abstract
The heats of formation of NF3 ,NF5 ,NFO,NFO2 ,NF3 O,N2 F2 ,N2 F4 ,N3 F,NF3 BF3 ,NFOBF3 ,NFO2 BF3 and NF3 OBF3 were calculated using atomization reaction (AR),formation reaction (FR)at the G3,G3 (X)(X = B3,MP2 and MP2B3),B3LYP/CC-PVTZ and CBS-4M levels,and the thermodynamic functions of these compounds were calculated under G3 level.Results show that FR in conjunction with the G3 theory can accurately evaluate the heats of formation of these compounds. The results agree well with the experimental data,showing that G3 is suitable for calculating the thermodynamic functions of these compounds.关键词
物理化学/量子化学/氮氟化物/密度泛函理论/完全基组/生成焓Key words
physical chemistry/quantum chemistry/nitrogen fluorides/density functional theory/CBS/heat of formation分类
军事科技引用本文复制引用
左怀远,孔璐璐,俞帅,刘恩良,杜洪臣..氮氟化合物生成焓的理论预测[J].火炸药学报,2014,(4):30-34,5.基金项目
FoundationResearch and Development Fund of Zhejiang A ＆ F University （2012FR057，2013FR019 and 2013FK026）；Natural Science Foun-dation of China （11304284）． （）
