Magnetic balance and explicit diamagnetic expressions for nuclear magnetic resonance shielding tensors

L. Visscher

doi:10.1016/S0065-3276(05)48019-3

Magnetic balance and explicit diamagnetic expressions for nuclear magnetic resonance shielding tensors

L. Visscher

Theoretical Chemistry

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

Abstract

Two recently proposed formally exact theories for the relativistic calculation of nuclear shielding tensors are numerically evaluated for the xenon atom and the hydrogen fluoride and hydrogen iodide molecules. Both theories are shown to yield significantly different shieldings and partitionings into diamagnetic and paramagnetic contributions. A short analysis is given and directions for further research are indicated. © 2005 Elsevier Inc. All rights reserved.

Original language	English
Pages (from-to)	369-381
Journal	Advances in Quantum Chemistry
Volume	48
DOIs	https://doi.org/10.1016/S0065-3276(05)48019-3
Publication status	Published - 2005

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10.1016/S0065-3276(05)48019-3

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title = "Magnetic balance and explicit diamagnetic expressions for nuclear magnetic resonance shielding tensors",

abstract = "Two recently proposed formally exact theories for the relativistic calculation of nuclear shielding tensors are numerically evaluated for the xenon atom and the hydrogen fluoride and hydrogen iodide molecules. Both theories are shown to yield significantly different shieldings and partitionings into diamagnetic and paramagnetic contributions. A short analysis is given and directions for further research are indicated. {\textcopyright} 2005 Elsevier Inc. All rights reserved.",

author = "L. Visscher",

year = "2005",

doi = "10.1016/S0065-3276(05)48019-3",

language = "English",

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pages = "369--381",

journal = "Advances in Quantum Chemistry",

issn = "0065-3276",

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T1 - Magnetic balance and explicit diamagnetic expressions for nuclear magnetic resonance shielding tensors

AU - Visscher, L.

PY - 2005

Y1 - 2005

N2 - Two recently proposed formally exact theories for the relativistic calculation of nuclear shielding tensors are numerically evaluated for the xenon atom and the hydrogen fluoride and hydrogen iodide molecules. Both theories are shown to yield significantly different shieldings and partitionings into diamagnetic and paramagnetic contributions. A short analysis is given and directions for further research are indicated. © 2005 Elsevier Inc. All rights reserved.

AB - Two recently proposed formally exact theories for the relativistic calculation of nuclear shielding tensors are numerically evaluated for the xenon atom and the hydrogen fluoride and hydrogen iodide molecules. Both theories are shown to yield significantly different shieldings and partitionings into diamagnetic and paramagnetic contributions. A short analysis is given and directions for further research are indicated. © 2005 Elsevier Inc. All rights reserved.

U2 - 10.1016/S0065-3276(05)48019-3

DO - 10.1016/S0065-3276(05)48019-3

M3 - Article

SN - 0065-3276

VL - 48

SP - 369

EP - 381

JO - Advances in Quantum Chemistry

JF - Advances in Quantum Chemistry

ER -

Magnetic balance and explicit diamagnetic expressions for nuclear magnetic resonance shielding tensors

Abstract

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