Premium
Ab‐initio Study of NMR Chemical Shifts of Water Under Normal and Supercritical Conditions
Author(s) -
Sebastiani Daniel,
Parrinello Michele
Publication year - 2002
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/1439-7641(20020816)3:8<675::aid-cphc675>3.0.co;2-o
Subject(s) - supercritical fluid , chemical shift , ab initio , chemistry , density functional theory , ab initio quantum chemistry methods , hydrogen bond , chemical physics , hydrogen , computational chemistry , perturbation theory (quantum mechanics) , nuclear magnetic resonance , molecule , organic chemistry , physics , quantum mechanics
We present a theoretical investigation of the hydrogen nuclear magnetic resonance (NMR) chemical shift and the magnetic susceptibility of normal and supercritical water using a recently developed ab initio approach in the framework of density functional perturbation theory. The results are in very good agreement with experiment. The shifts can be used to determine whether the atomic configurations, taken from a first principles simulation, give a good description of the system on a microscopic scale. In particular, the hydrogen chemical shifts are very sensitive to the character of the hydrogen bond network, which plays a crucial role in the macroscopic properties of liquid water under normal and supercritical conditions.