Chemical Sciences Seminars

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

by Dr. Vamsee Voora (University of California, Irvine)

Tuesday, March 20, 2018 from to (Asia/Kolkata)
at AG-80
Description
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:
  1. V. K. Voora, A. Kairalapova, T. Sommerfeld, and K. D. Jordan. “Theoretical approaches for treating non-valence correlation-bound anions”, J. Chem. Phys., 2017, 147, 214114.
  2. V. K. Voora, and K. D. Jordan. “Nonvalence correlation-bound anion states of spherical fullerenes”, Nano Lett., 2014, 14, 4602. 
  3. V. K. Voora, L. S. Cederbaum, and K. D. Jordan. “Existence of a correlation bound s-type anion state of C60”, J. Phys. Chem. Lett., 2013, 4, 849. 
  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.