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9 results on '"Rajagopala Rao, Tammineni"'

5. Resolving the Experimental Photoelectron Spectra of CAl3Si–

Author

Pandey, Rishabh Kumar, Srikanth, Korutla, Tripathi, Shyam Sharan, and Rajagopala Rao, Tammineni

Abstract

The experimental photoelectron spectra concerning the six electronic states of CAl3Si–are resolved through electronic structure calculations and quantum nuclear dynamics in this study. It incorporates a model diabatic Hamiltonian to evaluate the coupling parameters and fit the potential energy curves (PECs). The analysis of these PECs showed us that there are sufficient nonadiabatic effects in the photoelectron spectra through the presence of various conical intersections. Poisson intensity distributions (PIDs) and the wave packet density plots are utilized for assigning the fundamental and first overtone excitations. The nuclear dynamics study is accomplished by employing time-dependent (TD) and time-independent (TI) quantum chemistry methods. Ultimately, our theoretical results concurred well with the experimental findings exhibiting vibronic coupling amidst the nearly positioned electronic states.

Published
2024
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9. Differential cross sections and product ro-vibrational distributions for 16O+36O2 and 18O+32O2 exchange reactions

Author

Rajagopala Rao Tammineni, Grégoire Guillon, Srikanth Korutla, and Pascal Honvault

Subjects
Physics, Ab initio, General Physics and Astronomy, 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, 0104 chemical sciences, Product (mathematics), Potential energy surface, Physical chemistry, Physical and Theoretical Chemistry, 0210 nano-technology, Differential (mathematics)
Abstract

We report the rotational-state resolved integral cross sections and differential cross sections for 18O + 16O16O (v = 0, j = 1) → 18O16O ( v ′ = 0, j ′ ) + 16O and 16O + 18O18O (v = 0, j = 1) → 18O16O ( v ′ = 0, j ′ ) + 18O reactions obtained using time-independent quantum mechanical method on an ab initio potential energy surface of ozone [Dawes et al. J. Chem. Phys.135, 081102(2011)]. The results for both the reactions in the collision energy range of 0.001 – 0.1 eV are presented and discussed the isotopic effects found. The present results are compared with the earlier experimental and theoretical results reported in the literature.

Published
2021

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