Dirac-Fock calculations of magnetic shielding constants: hydrogen molecule and hydrogen halides

by: Masahiko Hada, Yasuyuki Ishikawa, Junji Nakatani, Hiroshi Nakatsuji

Chemical Physics Letters, Vol. 310, No. 3-4. (3 September 1999), pp. 342-346.

View FullText article

DOI, ScienceDirect

Reviews [Write a review of this article]

There are no reviews of this article

Find related articles from these CiteULike users

januszc

Find related articles with these CiteULike tags

no-tag

Abstract

Proton magnetic shielding constants of HX (X=H, F, Cl, Br, I) are calculated based on the Dirac-Fock finite perturbation (DF-FP) method. The results are in good agreement with experiments: the halogen dependence of the proton chemical shifts is well reproduced. The Gordon decomposition for the magnetic shielding constant gives results closely parallel to the lowest-order (c-2) terms in the traditional quasi-relativistic theories; the so-called diamagnetic, paramagnetic, spin-dipolar, and Fermi-contact terms. This decomposition shows that the Fermi-contact term is the most important origin of the relativistic effect on the chemical shift, as is well known in the quasi-relativistic theories.

@article{Hada1999, abstract = {Proton magnetic shielding constants of HX (X=H, F, Cl, Br, I) are calculated based on the Dirac-Fock finite perturbation (DF-FP) method. The results are in good agreement with experiments: the halogen dependence of the proton chemical shifts is well reproduced. The Gordon decomposition for the magnetic shielding constant gives results closely parallel to the lowest-order (c-2) terms in the traditional quasi-relativistic theories; the so-called diamagnetic, paramagnetic, spin-dipolar, and Fermi-contact terms. This decomposition shows that the Fermi-contact term is the most important origin of the relativistic effect on the chemical shift, as is well known in the quasi-relativistic theories.}, author = {Hada, Masahiko and Ishikawa, Yasuyuki and Nakatani, Junji and Nakatsuji, Hiroshi }, citeulike-article-id = {3139589}, doi = {http://dx.doi.org/10.1016/S0009-2614(99)00780-0}, journal = {Chemical Physics Letters}, month = {September}, number = {3-4}, pages = {342--346}, posted-at = {2008-08-20 11:45:20}, priority = {2}, title = {Dirac-Fock calculations of magnetic shielding constants: hydrogen molecule and hydrogen halides}, url = {http://dx.doi.org/10.1016/S0009-2614(99)00780-0}, volume = {310}, year = {1999} }

RIS record

TY - JOUR ID - Hada1999 L3 - citeulike-article-id:3139589 N2 - Proton magnetic shielding constants of HX (X=H, F, Cl, Br, I) are calculated based on the Dirac-Fock finite perturbation (DF-FP) method. The results are in good agreement with experiments: the halogen dependence of the proton chemical shifts is well reproduced. The Gordon decomposition for the magnetic shielding constant gives results closely parallel to the lowest-order (c-2) terms in the traditional quasi-relativistic theories; the so-called diamagnetic, paramagnetic, spin-dipolar, and Fermi-contact terms. This decomposition shows that the Fermi-contact term is the most important origin of the relativistic effect on the chemical shift, as is well known in the quasi-relativistic theories. IS - 3-4 JF - Chemical Physics Letters EP - 346 TI - Dirac-Fock calculations of magnetic shielding constants: hydrogen molecule and hydrogen halides VL - 310 SP - 342 AU - Hada, Masahiko AU - Ishikawa, Yasuyuki AU - Nakatani, Junji AU - Nakatsuji, Hiroshi PY - 1999/09/03/ UR - http://dx.doi.org/10.1016/S0009-2614(99)00780-0 ER -

RIS BibTeX