The gradient of a molecular wavefunction
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P. Lazzeretti; R. Zanasi
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Article
📅
1985
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Elsevier Science
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English
⚖ 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,