丙烯醛在外电场中的解离性质

Dissociation Properties of Acrolein in External Electric Field

  • 摘要: 利用密度泛函理论(DFT)计算方法,在6-31G+(d,p)基组上,讨论C3H4O气体分子在受到外加电场(-10.28 V·nm-1~10.28 V·nm-1)作用时的结构特征和解离特性。计算发现,沿分子共轭单键的方向电场增强时,总能量增大,碳碳双键和碳碳单键的键长减小,碳氧双键键长增大,偶极矩减小;能隙EG增加,红外吸收峰在不同的频率分别发生红移和蓝移,同时IR强度发生变化。分子解离性能表现为:势能壁垒随着外电场增大而降低,达到25.71 V·nm-1时势能壁垒几乎消失,解离能随着电场增加而逐渐降低,说明在电场作用下解离难度逐渐减小。研究结果为C3H4O气体分子或含有该成分的混合物在外电场下的解离特性研究提供参考。

     

    Abstract: Based on HF(Hartree-Fock) calculation method with 3-21G basis set, we discussed structural and dissociation characteristics of C3H4O gas molecules under different external fields (from -10.28 V·nm-1 to 10.28 V·nm-1). It is found that as the electric field increases along the direction of molecular conjugated single bond the total energy increases. The bond length of C-C double bond and C-C single bond decreases. The bond length of C-O double bond increases. The dipole moment decreases. Energy gap EG increases. The infrared absorption peak has both red shift and blue shift at different frequencies and the intensity of IR also changes. The molecular dissociation performance is as follows: The potential energy barrier decreases with the increase of the external electric field. As the electric field reaches 25.71 V·nm-1, the potential energy barrier almost disappears and the dissociation energy decreases gradually with the increase of the electric field, which indicating that the dissociation difficulty of C3H4O gas molecules under electric field decreases gradually. It provides reference for the study of dissociation characteristics of C3H4O gas molecules or mixtures containing C3H4O in external electric field.

     

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