环氧丙烷分子在非对称外场作用下的光谱特性

采用密度泛函理论中的B3P86方法及含时密度泛函理论(TD-DFT)方法, 在6-311++G(2-df-)基组水平上, 计算环氧丙烷分子前10个激发态的激发能、 波长和振子强度, 并研究外电场作用对环氧丙烷分子激发态的影响规律. 结果表明, 随着外电场强度的增大, 激发能急剧减小, 即外电场作用下的分子易激发和离解.

Spectral Properties of Propylene Oxide Molecule under Asymmetric External Field

We calculated the excitation energy, wavelengths, oscillator strength of CH3—C2H3O molecule from ground state to the firstten different excited states by using the method of density functional theory B3P86 and time dependent density functional theory (TD DFT) at the basis sets 6 311++G(2df), and investigatedthe excited states of CH₃—C₂H₃O molecule under different external electric fields. The results show that the excitation energies of the first ten excited states of CH₃—C₂H₃O decrease sharply with the increase of the external electric field. The molecules are easy to be excited and dissociated under the external electric field.