氯乙烷在外电场中的解离性质

Study on Dissociation Properties of Chloroethane Under External Electric Field

选择B3LYP计算方法,使用6-311G++(d,p)基组,计算在外加电场(0~10.28 V·nm^(-1))作用下氯乙烷分子的结构特征和解离特性。计算结果表明:随着电场强度增大,分子的总能量增大,碳碳单键键长呈减小趋势,碳氯单键键长呈增大趋势,偶极矩逐渐增大,能隙先增大后减小,红外吸收峰在不同频率下分别发生红移和蓝移,拉曼峰强度变化。随着外电场增大,势垒逐渐降低,当外电场达到18.00 V·nm^(-1)时,势垒几乎消失,实现电场降解。

Using B3LYP calculations on the 6-311G++(d,p)group,the structural characteristics and dissociation properties of the chloroethane molecule are discussed from the perspective of molecular structure under an external electric field(0~10.28 V·nm^(-1)).The calculation results show that with the increase of external electric field,the total energy of the molecule increases,the bond length of the C—C single bond decreases,the bond length of the C—Cl bond increases,the dipole moment increases,the size of the energy gap bond increases and then decreases.At different frequencies,the infrared absorption peaks respectively have red shift and blue shift phenomena,and the intensity of the Raman peaks changes.In addition,with the increase of the external electric field,the dissociation energy gradually decreases,and it can be seen that the potential energy barrier almost no longer exists when the external electric field reaches 18.00 V·nm^(-1),representing that the degradation of the chloroethane has been achieved.