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Cited by 4,400

The DOI matches its Crossref record.

Self-consistent perturbation theory of diamagnetism: I. A gauge-invariant LCAO method for N.M.R. chemical shifts

Ditchfield, Robert·1974·Molecular Physics
DOI 10.1080/00268977400100711
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Abstract

An ab initio gauge-invariant molecular orbital theory is developed for nuclear magnetic shielding. The molecular orbitals are written as linear combinations of gauge-invariant atomic orbitals, the wavefunctions in the presence of a uniform external magnetic field being determined by self-consistent field perturbation theory. The final magnetic shielding result is broken up into contributions which can be related to various features of electronic structure. Calculated magnetic shielding constants are presented using three sets of atomic orbitals, all of which are taken as contracted gaussian-type functions. The first two sets are minimal and the third is slightly extended. All three levels of theory give good descriptions of shielding at first row and hydrogen atoms. Carbon and hydrogen chemical shifts calculated at the extended level are in excellent agreement with experimental values.

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Metadata

Authors
Ditchfield, R.
Venue
Molecular Physics
Publisher
Informa UK Limited
Published
1974-04
Volume
27
Issue
4
Pages
789-807
ISSN
  • 0026-8976 (ISSN-L)
  • 1362-3028
DOI
10.1080/00268977400100711
OpenAlex
W2156115804
Cited by
4,400
References
0
FWCI
7.69
Type
journal article
Language
en
Open access
closed

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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.