A1 Journal article (refereed)
Vibronic Interactions in the Photoelectron Spectra of CAl3Ge– : A Theoretical Study (2025)
Pandey, R. K., Kanakati, A. K., Tripathi, S. S., & Rajagopala, R. T. (2025). Vibronic Interactions in the Photoelectron Spectra of CAl3Ge– : A Theoretical Study. Journal of Physical Chemistry A, 129(1), 14-27. https://doi.org/10.1021/acs.jpca.4c05354
JYU authors or editors
Publication details
All authors or editors: Pandey, Rishabh Kumar; Kanakati, Arun Kumar; Tripathi, Shyam Sharan; Rajagopala, Rao Tammineni
Journal or series: Journal of Physical Chemistry A
ISSN: 1089-5639
eISSN: 1520-5215
Publication year: 2025
Publication date: 26/12/2024
Volume: 129
Issue number: 1
Pages range: 14-27
Publisher: American Chemical Society
Publication country: United States
Publication language: English
DOI: https://doi.org/10.1021/acs.jpca.4c05354
Publication open access: Not open
Publication channel open access:
Abstract
This study probes the vibronic interactions in the photoelectron spectra of CAl3Ge–, exploring its six excited electronic states through an approach that combines the ab initio electronic structure calculations and the quantum nuclear dynamics. Central to this investigation is utilizing a model diabatic Hamiltonian, which allows for the exact evaluation of Hamiltonian parameters and fitting potential energy cuts (PECs). Notably, the analysis of these PECs uncovers pronounced nonadiabatic effects within the photoelectron spectra, emphasized by the presence of multiple conical intersections. The investigation of nuclear dynamics, with and without the same spatial symmetry coupling, is achieved by employing time-dependent (TD) and time-independent (TI) quantum mechanical methods. These nuclear dynamical studies effectively simulated all the photoelectron spectral bands. Eventually, the theoretical findings conformed well with available experimental observations, highlighting the nonadiabatic effects among the closely situated spectral bands.
Keywords: quantum chemistry; group theory; computational chemistry
Free keywords: group theory; hamiltonians; mathematical methods; oscillation; potential energy
Contributing organizations
Ministry reporting: Yes
VIRTA submission year: 2024
Preliminary JUFO rating: 1