On the Dynamics through a Conical Intersection

Basile F E Curchod, Federica Agostini

Research output: Contribution to journalArticle (Academic Journal)peer-review

30 Citations (Scopus)

Abstract

Conical intersections represent critical topological features of potential energy surfaces and open ultrafast nonradiative deactivation channels for photoexcited molecules. In the following, we investigate how this funneling picture is transposed in the eyes of the exact factorization formalism for a two-dimensional model system. The exact factorization of the total molecular wavefunction leads to the fundamental concept of time-dependent potential energy surface and time-dependent vector potential, whose behavior during a dynamics through a conical intersection has up to now remained unexplored. Despite the fact that these quantities might be viewed as time-dependent generalizations of the adiabatic potential energy surfaces and the nonadiabatic coupling vectors - characteristic quantities appearing in the Born-Oppenheimer framework - we observe that they do not exhibit particular topological features in the region of conical intersection, but still reflect the complex dynamics of the nuclear wavepacket.

Original languageEnglish
Pages (from-to)831-837
JournalJournal of Physical Chemistry Letters
Volume8
DOIs
Publication statusPublished - 2 Feb 2017

Fingerprint Dive into the research topics of 'On the Dynamics through a Conical Intersection'. Together they form a unique fingerprint.

Cite this