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 editorsPandey, Rishabh Kumar; Kanakati, Arun Kumar; Tripathi, Shyam Sharan; Rajagopala, Rao Tammineni

Journal or seriesJournal of Physical Chemistry A

ISSN1089-5639

eISSN1520-5215

Publication year2025

Publication date26/12/2024

Volume129

Issue number1

Pages range14-27

PublisherAmerican Chemical Society

Publication countryUnited States

Publication languageEnglish

DOIhttps://doi.org/10.1021/acs.jpca.4c05354

Publication open accessNot 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.


Keywordsquantum chemistrygroup theorycomputational chemistry

Free keywordsgroup theory; hamiltonians; mathematical methods; oscillation; potential energy


Contributing organizations


Ministry reportingYes

VIRTA submission year2024

Preliminary JUFO rating1


Last updated on 2025-25-01 at 20:06