Abstract:
Based on HF(Hartree-Fock) calculation method with 3-21G basis set, we discussed structural and dissociation characteristics of C
3H
4O 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 C
3H
4O gas molecules under electric field decreases gradually. It provides reference for the study of dissociation characteristics of C
3H
4O gas molecules or mixtures containing C
3H
4O in external electric field.