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The gradient of a molecular wavefunction and its relation to the nuclear electric shielding

✍ Scribed by P. Lazzeretti; R. Zanasi

Publisher: Elsevier Science
Year: 1985
Tongue: English
Weight: 302 KB
Volume: 118
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(85)85301-x

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✦ Synopsis

The elecnic shielding 01 a nucleus in a molecule can be expressed m Iemu of Ihe gradlent of the molecular warefunctlon. This gradienl can be cvalua1cd analylically via perturbalion theory. introducing the Hamikoman in the acceleraCon gauge.

Consider a neutral molecule with n electrons and N nuclei, with coordinates r,, RI respectively. The polar tensor of atom1

[1,2] can be defined (Gaussian units are used throughout this note) as

VIm=ZIe [1-_(2/2,)(S~l~IV~IL~)l, U!

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