79. The study of quantum statistical mechanical effects in gases using nuclear magnetic resonance techniques

Secondary hydrogen-bonding effects on th

Secondary hydrogen-bonding effects on the nuclear magnetic shielding of the hydrogen nuclei in ice: An ab initio quantum-mechanical study

✍ J.F. Hinton; D.L. Bennett 📂 Article 📅 1985 🏛 Elsevier Science 🌐 English ⚖ 235 KB

The chemical shift anisotropy and the isotropic magnetic shielding constant of the hydrogen nuclei in the (H,O),. (H20)3, (H,O), and H,O systems have been calculated using ab initio quantum-mechanical techniques. The results show that secondary hydrogen bonding has a significant effect on these two