The adiabatic limit of the exact factorization of the electron-nuclear wave 
function

Eich, Florian G.; Agostini, Federica

doi:10.1063/1.4959962

Item

ITEM ACTIONSEXPORT

Add to Basket

Please note that a newer version of this item is available:
https://pure.mpg.de/pubman/item/item_2326779_4

DetailsSummary

Released

Journal Article

The adiabatic limit of the exact factorization of the electron-nuclear wave function

MPS-Authors

/persons/resource/persons193068

Eich, Florian G.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

External Resource

http://dx.doi.org/10.1063/1.4959962
(Publisher version)

https://arxiv.org/abs/1604.05098
(Preprint)

Fulltext (restricted access)

There are currently no full texts shared for your IP range.

Fulltext (public)

1.4959962.pdf
(Publisher version), 776KB

1604.05098v2.pdf
(Preprint), 454KB

Supplementary Material (public)

There is no public supplementary material available

Citation

Eich, F. G., & Agostini, F. (2016). The adiabatic limit of the exact factorization of the electron-nuclear wave function. The Journal of Chemical Physics, 145(5): 054110. doi:10.1063/1.4959962.

Cite as: https://hdl.handle.net/11858/00-001M-0000-002B-174F-5

Abstract

We propose a procedure to analyze the relation between the exact factorization of the electron-nuclear wave function and the Born-Oppenheimer approximation. We define the adiabatic limit as the limit of infinite nuclear mass. To this end, we introduce a unit system that singles out the dependence on the electron-nuclear mass ratio of each term appearing in the equations of the exact factorization. We observe how non-adiabatic effects induced by the coupling to the nuclear motion affect electronic properties and we analyze the leading term, connecting it to the classical nuclear momentum. Its dependence on the mass ratio is tested numerically on a model of proton-coupled electron transfer in different non-adiabatic regimes.