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Vibronic Coupling: On Photoelectron Spectroscopy and Structural Confirmation of Small Molecules and Clusters

Rudraditya Sarkar, LCPQ (Toulouse)

Salle de séminaire IRSAMC, Jeudi 8 Mars, 14h - 15h

Vibronic coupling is well-established theory, which explains different phenomena related to nuclear dynamics, like broad band structure of electronic spectra, vibrational progressions, non-adiabatic electronic population flow between electronic states, etc. [1-3]. Even, it is applied in the explanation of various interesting astrophysical observations of polyaromatic hydrocarbons (PAHs). In the following presentation I would like to share our studies of photoelectron spectroscopy on small molecules, like CH2F2 [4,5] and CH3F [6], employing vibronic coupling theory. Later, the knowledge gained from these studies is used into an unbiased structural confirmation of newly generated (in plasma reaction) small boron clusters [7]. The presentation will be consisted of slow inclusion of different level of approximations (LVC, QVC and higher-order) into the vibronic coupling theory and their implication on the nuclear dynamics. The results of these studies are then compared with the available experimental findings.

References:
[1] H. Koeppel, W. Domcke, and L.S. Cederbaum, in Advances in Chemical Physics, edited by I. Prigogine and S.A. Rice (John Wiley and Sons, Inc. Hoboken, NJ, 2007), Vol. 57. doi:10.1002/9780470142813.ch2.
[2] S. Mahapatra. Int. Rev. Phys. Chem. 2004, 23, 483.
[3] S. Mahapatra. Acc. Chem. Res. 2009, 42, 1004.
[4] R. Sarkar and S. Mahapatra. J. Phys. Chem. A. 2016, 120, 3504.
[5] R. Sarkar. J. Phys. Conf. Ser. 2016, 759, 012058.
[6] R. Sarkar, S. R. Reddy, H. Koeppel and S. Mahapatra. Chem. Phys. 2017, 39, 482.
[7] R. Sarkar and S. Mahapatra. J. Chem. Phys. 2017, 147, 194305.