Literature DB >> 27497542

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

F G Eich1, Federica Agostini2.   

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.

Entities:  

Year:  2016        PMID: 27497542     DOI: 10.1063/1.4959962

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  4 in total

1.  Partial hydrodynamic representation of quantum molecular dynamics.

Authors:  Bing Gu; Ignacio Franco
Journal:  J Chem Phys       Date:  2017-05-21       Impact factor: 3.488

2.  Exact Factorization Adventures: A Promising Approach for Non-Bound States.

Authors:  Evaristo Villaseco Arribas; Federica Agostini; Neepa T Maitra
Journal:  Molecules       Date:  2022-06-22       Impact factor: 4.927

3.  Cavity Born-Oppenheimer Approximation for Correlated Electron-Nuclear-Photon Systems.

Authors:  Johannes Flick; Heiko Appel; Michael Ruggenthaler; Angel Rubio
Journal:  J Chem Theory Comput       Date:  2017-03-21       Impact factor: 6.006

4.  Chemistry without the Born-Oppenheimer approximation.

Authors:  Federica Agostini; Basile F E Curchod
Journal:  Philos Trans A Math Phys Eng Sci       Date:  2022-03-28       Impact factor: 4.226

  4 in total

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