Generalization of the electronic susceptibility for arbitrary molecular geometries.

Autor:	Scherrer, Arne, Dreβler, Christian, Ahlert, Paul, Sebastiani, Daniel
Předmět:	OPTICAL susceptibility MOLECULAR shapes MOLECULAR electronic states CHARGE measurement RAMAN spectra PERTURBATION theory
Zdroj:	Journal of Chemical Physics; 2016, Vol. 144 Issue 14, p1-7, 7p, 3 Diagrams, 4 Graphs
Abstrakt:	We generalize the explicit representation of the electronic susceptibility χ[R](r, r′) for arbitrary molecular geometries R. The electronic susceptibility is a response function that yields the response of the molecular electronic charge density at linear order to an arbitrary external perturbation. We address the dependence of this response function on the molecular geometry. The explicit representation of the molecular geometry dependence is achieved by means of a Taylor expansion in the nuclear coordinates. Our approach relies on a recently developed low-rank representation of the response function χ[R](r, r′) which allows a highly condensed storage of the expansion and an efficient application within dynamical chemical environments. We illustrate the performance and accuracy of our scheme by computing the vibrationally induced variations of the response function of a water molecule and its resulting Raman spectrum. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
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