TIFR
Department of Chemical Sciences
School of Natural Sciences

March 20, 2018 at 2.30 pm in AG-80

Title :

Nonvalence Correlation-Bound Anionic States: A New Doorway to Electron Transfer 

Abstract :

The mechanistic details and the dynamics of electron transfer to molecules continue to be poorly understood. The key to unraveling this fundamentally important chemical process hinges upon a sound understanding of electron binding states. Here I will discuss the discovery, theoretical characterization and role of nonvalence correlation-bound (NVCB) states as a new low-energy doorway for electron capture and transfer. In the NVCB states of anions, the excess electron occupies a very diffuse orbital while its binding to the molecule or cluster is dominated by long-range dispersion-type correlation forces. Ab initio methods and one-electron model Hamiltonians will be used to characterize the NVCB anionic states. The existence of NVCB states and its implications for gas-  and condensed-phase electron transfer will be illustrated using examples ranging from small molecules to large fullerene systems. 

 

References:

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  4. J. P. Rogers, C. S. Anstöter, and J. R. R. Verlet. “Ultrafast dynamics of low-energy electron attachment via a non-valence correlation-bound state”, Nat. Chem., 2018, http://dx.doi.org/10.1038/nchem.2912.