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.
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.
The gradient of a molecular wavefunction and its relation to the nuclear electric shielding
LAZZERETTI, Paolo;
1985
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.Pubblicazioni consigliate
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