A theoretical study of vibronic coupling in the photoelectron spectra of Al 6 N−

RK Pandey, K Srikanth, A Tak, A Kumar… - Physical Chemistry …, 2023 - pubs.rsc.org
This work emphasizes the appearance of non-adiabatic effects in the photoelectron spectra
of Al6N−. It includes ab initio electronic structure calculations obtained on the first seven low …

Vibronic Interactions in the Photoelectron Spectra of CAl3Ge: A Theoretical Study

RK Pandey, AK Kanakati, SS Tripathi… - The Journal of …, 2024 - ACS Publications
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 …

Unraveling the Photoelectron Spectrum of 1-Phospha-2,3,4-triazolate Anion, HCPN3, A Theoretical Approach

K Srikanth, A Kumar, RR Tammineni - The Journal of Physical …, 2022 - ACS Publications
The first five low-lying electronic states of HCPN3 are probed through extensive ab initio
electronic structure and quantum dynamics studies to reproduce the 193 nm photoelectron …

Resolving the Experimental Photoelectron Spectra of CAl3Si

RK Pandey, K Srikanth, SS Tripathi… - The Journal of …, 2024 - ACS Publications
The experimental photoelectron spectra concerning the six electronic states of CAl3Si–are
resolved through electronic structure calculations and quantum nuclear dynamics in this …

Absorption band structure of the photochromic dimethyldihydropyrene/metacyclophanediene couple. Insight from vibronic coupling theory

R Sarkar, MC Heitz, M Boggio-Pasqua - The Journal of Chemical …, 2022 - pubs.aip.org
A detailed insight behind the structure of absorption bands of the photochromic couple
dimethyldihydropyrene (DHP)/metacyclophanediene (CPD) is studied employing vibronic …

Understanding of the Photodetachment Spectrum of Anionic Mixed Carbon–Boron Cluster C3B5 Following Adiabatic and Nonadiabatic Quantum Chemistry …

A Kumar, K Srikanth, K Sarkar, R Sarkar… - The Journal of Physical …, 2022 - ACS Publications
The presence of nonadiabaticity in the photodetachment bands of the anionic mixed carbon–
boron cluster C3B5–has been realized through ab initio electronic structure calculations and …