Effect of External Electric Field upon Lower Alkanols

Mazurkiewicz, Józef ; Tomasik, Piotr;

Applying the Monte Carlo method, molecules of
methanol, ethanol and 1-butanol are brought to
temperature of 300 K and under the influence of external
electric field of 0.01 a.u their electronic spectra are
simulated with HyperChem 8.0 involving ZINDO/S
semiempirical method. Particular molecules differently
react to the electric field applied as shown by the
electronic spectra simulated in the range of 250-2.84 nm.
Total energy of the methanol and ethanol molecules turn
slightly more negative in the electric field whereas that
energy found for 1-butanol more significantly turn to less
negative. HyperChem 8.0 software is used together with
the AM1 method for optimization of the conformation
of the molecules of methanol, ethanol, 1-propanol and
1-butanol. Then polarizability, charge distribution,
potential and dipole moment for molecules placed in
the external electric field of 0.000, 0.001, 0.01 and 0.05
a.u. are calculated. External field induces a slightly field
strength dependent polarizability of the molecules and the
electron density redistribution at particular atoms. Total
dipole moment (DM) for particular alkanols increases
with the strength of the field applied. There is particularly
sharp increase in DM at 0.05 a.u. field.