【摘要】 采用密度泛函理论(DFT)中的B3P86/6-311++G(d,p)方法,计算得到环戊酮(椅型)分子沿x轴方向在不同对称电场(-0.006~0.006)作用时的基态几何结构、电偶极矩和分子总能量.计算结果表明:电场强度大小影响分子的几何构型;分子偶极矩随电场强度的增加而增大;当电场强度F=0时,分子总能量为-271.481 6,分子总能量随电场强度的增加而降低;当F=-0.006时达到最大值-271.475 2,系统总能量随电场强度的增加而逐渐降低.更多还原

【Abstract】 We obtained the ground states geometry,dipole moment and total energy of C₅H₈O under different intense electric fields ranging from-0.006 to 0.006 by using density functional theory DFT/B3P86 at the 6-311+ +G（d,p）basis set level.The calculation results show that the geometric configuration of C₅H₈O molecule is affected by the electric field intensity.The dipole moment of the molecule increases with the increase of electric field intensity.The total energy of the molecule is-271.481 6as F=0.The total energy of the molecule decreases with the increase of the electric field intensity.The total energy of the molecule reaches the maximum-271.475 2as F=-0.006.The total energy of the system decreases with the increase of the electric field intensity.更多还原