Data di Pubblicazione:
1989
Citazione:
Rototranslational sum rules for geometrical derivatives of expectation values / Lazzeretti, Paolo. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - STAMPA. - 160:(1989), pp. 49-54. [10.1016/0009-2614(89)87554-2]
Abstract:
General formulae for analytic derivatives with respect to nuclear positions and velocities of an electronic wavefunction satisfying the Hellmann-Feynman theorem and of its expectation values are given. Sum rules fulfilled by the derivatives of the expectation value of an arbitrary electronic operator are discussed.
Tipologia CRIS:
Articolo su rivista
Keywords:
Rototranslational sum rules; geometrical derivatives of expectation values
Elenco autori:
Lazzeretti, Paolo
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