Study on The Physical Properties of The Cis and Trans Isomers of Methyl Nitrite under The External Electric Field

This article uses the optimization method of B3LYP and 6-31G (d, p) basis set to calculate the stable ground state configurations of two isomers of methyl nitrite, cis and trans, respectively.With external electric fields of -0.03 ~ 0.03 a.u. applied, the structures, Raman spectra, and potential energy curves of cis and trans subjected to varying external electric fields were obtained. Computational results demonstrate that subjected to an external electric field, the bond length, dipole moment, total energy, and charge of the cis and trans forms all change, and the changes in both are the same; When the external electric field increases to 0.015 a.u., HOMO-LUMO gap of the cis significantly decrease,,making it easier for it to participate in chemical reactions. The Raman spectra of cis and trans are significantly different, but the chemical bonds and vibrational modes corresponding to each Raman peak remain unchanged; The potential energy curve indicates that the external electric field increases along the O atom pointing towards the N atom, which can promote degradation of methyl nitrite in water.