Note: Counterintuitive gauge-dependence of nuclear magnetic resonance shieldings for rare-gas dimers: Does a natural gauge-origin for spherical atoms exist?

O.L. Malkina; S. Komorovsky; L. Visscher; V.G. Malkin

doi:10.1063/1.3553559

Note: Counterintuitive gauge-dependence of nuclear magnetic resonance shieldings for rare-gas dimers: Does a natural gauge-origin for spherical atoms exist?

O.L. Malkina
, S. Komorovsky
, L. Visscher
, V.G. Malkin

AIMMS

Research output: Contribution to Journal › Article › Academic › peer-review

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Abstract

A counterintuitive gauge-dependence of NMR shieldings for rare-gas dimers is presented and analyzed. It is shown that common belief about the existence of a natural gauge-origin for spherical atoms with respect to NMR shielding calculations is wrong. © 2011 American Institute of Physics.

Original language	English
Pages (from-to)	086101
Journal	Journal of Chemical Physics
Volume	134
DOIs	https://doi.org/10.1063/1.3553559
Publication status	Published - 2011

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@article{8f12c7227fc246ffb54e684aaa4272e9,

title = "Note: Counterintuitive gauge-dependence of nuclear magnetic resonance shieldings for rare-gas dimers: Does a natural gauge-origin for spherical atoms exist?",

abstract = "A counterintuitive gauge-dependence of NMR shieldings for rare-gas dimers is presented and analyzed. It is shown that common belief about the existence of a natural gauge-origin for spherical atoms with respect to NMR shielding calculations is wrong. {\textcopyright} 2011 American Institute of Physics.",

author = "O.L. Malkina and S. Komorovsky and L. Visscher and V.G. Malkin",

year = "2011",

doi = "10.1063/1.3553559",

language = "English",

volume = "134",

pages = "086101",

journal = "Journal of Chemical Physics",