The gradient of a molecular wavefunction and its relation to the nuclear electric shielding
Articolo
Data di Pubblicazione:
1985
Citazione:
The gradient of a molecular wavefunction and its relation to the nuclear electric shielding / Lazzeretti, Paolo; R., Zanasi. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - STAMPA. - 118:(1985), pp. 217-220. [10.1016/0009-2614(85)85301-X]
Abstract:
The electric shielding of a nucleus in a molecule can be expressed in terms of the gradient of the molecular wavefunction. This gradient can be evaluated analytically via perturbation theory, introducing the Hamiltonian in the acceleration gauge.
Tipologia CRIS:
Articolo su rivista
Keywords:
gradient of a molecular wavefunction; nuclear electric shielding; Hellmann-Feynman theorem
Elenco autori:
Lazzeretti, Paolo; R., Zanasi
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