화학공학소재연구정보센터
Journal of Chemical Physics, Vol.106, No.20, 8332-8338, 1997
Electric Field-Gradient Contributions to the Chemical-Shifts of Liquid Water
Contributions to the gas-to-liquid chemical shifts of water arising from the electric field gradient of the surrounding molecules have been calculated as a function of the temperature. Since the theoretical model is based on perturbation theory, this part of the chemical shift may be calculated from quadrupole shielding polarizabilities and statistical mechanical ensemble averages of external electric field-gradients. The contributions from the electric field gradients are found to be substantial and are calculated to -9.7 ppm for the oxygen shift and 0.7 ppm for the proton shift at room temperature.