✦ LIBER ✦

Rototranslational sum rules for geometrical derivatives of expectation values

✍ Scribed by P. Lazzeretti

Publisher: Elsevier Science
Year: 1989
Tongue: English
Weight: 402 KB
Volume: 160
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(89)87554-2

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✦ Synopsis

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.

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