Under applied electric field，the total energy，first ionization energy，electron
affinity，electronegativity，
infrared spectroscopy，Raman spectroscopy and dissociation potential energy
surface of tetrachloromethane are
studied by using B3LYP /6-311G( d，p) method and group optimization method.
The effects of external electric field
on the molecular are discussed. The results show that the optimization
effect of B3LYP /6-311G( d，p) base set without
electric field is consistent with the experimental results; the absolute
values of total energy，first ionization
energy and electron affinity are independent of the direction of electric
field，and the total energy and first ionization
energy decrease with the increase of electric field intensity，while the
electron affinity increases with the increase of
electric field intensity. The electronegativity decreases with the increase
of the positive electric field，and increases
first and then decreases with the increase of the negative electric field;
the infrared absorption intensity decreases rapidly
at first and then increases with the increase of the electric field; the
infrared strongest absorption peaks and Raman
peaks show a red shift with the positive electric field，and the infrared
strongest absorption peaks show a blue
shift with the negative electric field. With the increase of external
electric field，C1-Cl5 bond potential well value decreases
gradually，energy barrier decreases gradually，bond binding ability decreases
gradually. When the external electric
field increases to -0.0015 a.u.，the C1-Cl5 bond barrier disappears and the
molecule dissociates. External electric
field provides a new idea for the degradation of toxic organic pollutant
tetrachloromethane and similar toxic substances.
Just Accepted
