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Applicant:
Indian Institute of Technology (IIT) Patna 
Author:
Abhishek Kumar, Shweta Agrawal, TammineniRajagopala Rao and Rudraditya Sarkar 
Corresponding Authors:
TammineniRajagopala Rao, Rudraditya Sarkar 
DOI #:
https://doi.org/10.1039/C9CP04594E 
Title:
Rationalization of photo-detachment spectra of indenyl anion (C9H7−) from the perception of vibronic coupling theory,  
Journal:
Phys. Chem. Chem. Phys.  
Year:
2019 
Volume:
21 
Page:
22359--22376 
Keywords:
perception of vibronic coupling theory 
Abstract:
The nuclear dynamics of the low-lying first four electronic states of the prototypical indenyl radical is investigated based on first principles calculations to rationalize the experimental vibronic structure of the radical. The study is performed following both time-dependent and time-independent quantum-chemistry approaches using a model diabatic Hamiltonian. The construction of model Hamiltonians is based on the fits of the adiabatic energies calculated from the electronic structure method. The analyses of the static and dynamics results of the present study corroborate the experimental findings regarding the shape of the spectrum, vibrational progressions and the lifetime of the excited state. Finally, the present theoretical investigations suggest that the electronic non-adiabatic effect is extremely important for a detailed study of the vibronic structure and the electronic relaxation mechanism of the low-lying electronic states of the indenyl radical. 
Entered by:
Venkata Dantham on 2020-08-04 
 
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