✦ LIBER ✦

Analytic geometrical derivatives of second-order molecular properties from perturbation theory

✍ Scribed by Paolo Lazzeretti; Riccardo Zanasi

Publisher: Elsevier Science
Year: 1987
Tongue: English
Weight: 293 KB
Volume: 135
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(87)85213-2

No coin nor oath required. For personal study only.

✦ Synopsis

Assuming the Born-Oppenheimer approximation for molecular wavefunctions satisfies the Hellmann-Feynman theorem, Rayleigh-Schriidinger perturbation theory is employed to develop an analytic formula for derivatives of expectation values and second-order properties with respect to nuclear coordinates.

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