RT - JOURNAL TY - JOUR YR - 2012-09-25 JF - Current World Environment JO - SP - OP - VO - 19 IS - 21 UL - www.a-i-l-s-a.com/article/379/ DO - 10.12944/CWE.7.2.05 N2 -采用基于lanl2dzbase set的DFT (B3LYP)方法计算了c3h2f4br2的优化几何形状和频率以及最小能量路径。B3LYP/ lanl2dz2计算结果表明，C3H2F4Br2的键长和键角有一定的选择值。呃- - - - - -