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The crystal structure of Ca2Fe2O6 and its relation to the nuclear electric field gradient at the iron sites

โœ Scribed by Colville, A. A.


Book ID
117857075
Publisher
International Union of Crystallography
Year
1970
Weight
512 KB
Volume
26
Category
Article
ISSN
0567-7408

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The gradient of a molecular wavefunction
โœ P. Lazzeretti; R. Zanasi ๐Ÿ“‚ Article ๐Ÿ“… 1985 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 302 KB

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,