Electric field-gradient contributions to the chemical shifts of liquid water

Nymand, Thomas M.; Astrand, Per-Olof
May 1997
Journal of Chemical Physics;5/22/1997, Vol. 106 Issue 20, p8332
Academic Journal
Focuses on contributions to gas-to-liquid chemical shifts of water arising from the electric field gradient of the surrounding molecules as a function of the temperature. Theoretical model based on perturbation theory; Calculation of chemical shift from quadrupole shielding polarizabilities and statistical mechanical ensemble averages of external electric field-gradients.


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