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The diamagnetic susceptibility of hydrocarbons

✍ Scribed by Z.B. Maksić; J.E. Bloor

Publisher: Elsevier Science
Year: 1972
Tongue: English
Weight: 231 KB
Volume: 13
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(72)85014-0

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✦ Synopsis

Simple formulas axe proposed for calculating second moments of the charge distribution and the diamagnetic part of the diamagnetic susceptibility in hydrocarbons. The calculated values are favourably compared with ab initio results and experimental values. Analysis of the results shows clearly that these properties are, and why they are, insensitive to the type of wavefunction used to calculate them, even though such calculations have previously been widely used as a test of the quality of wavefunctions.

The diagonal elements of the diamagnetic susceptibility tensor are a sum of diamagnetic and parama~gnetic terms [1]

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