非对称有限电场作用下2-甲基环己酮分子的光谱特性

Spectral Properties of 2-Methylcyclohexanone under Asymmetric Finite Electric Field

采用密度泛函及含时密度泛函理论(TD-DFT)的B3P86方法,在6-311++g(2df)基组水平上计算2-甲基环己酮(CH_3—C_6H_9O)分子从基态到第1~第8个激发态的激发能、波长和振子强度,并考察非对称有限电场对CH_3—C_6H_9O分子激发态的影响规律.结果表明:CH_3—C_6H_9O分子的S2,S3,S4,S5,S8等激发态激发能随电场强度的增大呈急剧减小趋势,即外电场作用下CH_3—C_6H_9O分子易于激发和离解.

Using the B3P86 method of density functional theory and time-dependent density functional theory（TD-DFT）,we calculated excitation energies, wavelengths and oscillator strengths of2-methylcyclohexanone（CH_3—C_6H_9O）molecules from ground state to the excited states of 1—8at the 6-311＋ ＋g（2df）basis sets,and studied the influence of the excited states of CH_3—C_6H_9O molecules under different external electric fields.The results show that the excitation energies of the excited states S2,S3,S4,S5,S8 of CH_3—C_6H_9O molecule decrease sharply with the increase of external electric field intensity.The CH_3—C_6H_9O molecule can be easily excited and dissociated under the action of external electric field.