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Different flavors of nonadiabatic molecular dynamics - Wiley Interdisciplinary Reviews : Computational Molecular Science

Different flavors of nonadiabatic molecular dynamics - Wiley Interdisciplinary Reviews : Computational Molecular Science

Un article de revue par Federica Agostini en collaboration avec B. Curchod (Durham University) est paru récemment dans WIREs computational molecular science. L’article a aussi fait l’objet de la couverture du prochain numéro.

"Different flavors of nonadiabatic molecular dynamics"

The Born‐Oppenheimer approximation constitutes a cornerstone of our understanding of molecules and their reactivity, partly because it introduces a somewhat simplified representation of the molecular wavefunction. However, when a molecule absorbs light containing enough energy to trigger an electronic transition, the simplistic nature of the molecular wavefunction offered by the Born‐Oppenheimer approximation breaks down as a result of the now non‐negligible coupling between nuclear and electronic motion, often coined nonadiabatic couplings. Hence, the description of nonadiabatic processes implies a change in our representation of the molecular wavefunction, leading eventually to the design of new theoretical tools to describe the fate of an electronically‐excited molecule. This Overview focuses on this quantity—the total molecular wavefunction—and the different approaches proposed to describe theoretically this complicated object in non‐Born‐Oppenheimer conditions, namely the Born‐Huang and Exact‐Factorization representations...

Voir l’article complet dans WIREs computational molecular science