Rationalization of photo-detachment spectra of the indenyl anion (C₉H₇⁻) from the perspective of vibronic coupling theory

Abstract

Non-adiabaticity of the photo-detachment spectra of the indenyl anion.

Gas-Phase Optical Spectra of the Indenyl Radical and Its Quantitative Detection in a Jet-Stirred Reactor

“…It is noted that in the previous neon matrix study, the upper state was assigned as a 2 A 1 state on the basis of time-dependent density functional theory (TDDFT) calculations. Our assignment of the B̃ 2 A 2 excited state, calculated at the CASSCF level, agrees well with the more recent calculations by Kumar . More importantly, for the indenyl radical with C 2 v symmetry, the 2 A 1 – 2 A 2 transition is dipole-forbidden, while 2 A 2 – 2 A 2 is an allowed a-type transition that can be interpreted from the band contour analysis of our spectrum (see the discussion below).…”

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

“…Further, E k 0 is the VDE of the k th electronic state; κ k and λ i k – j are the first-order intrastate and interstate coupling constants, respectively, under the scheme of the linear vibronic coupling (LVC) model; and γ k and δ k are the second-order and third-order intrastate coupling constants, respectively, following the higher-order vibronic coupling model in the diagonal element of the perturbed Hamiltonian. Interested readers can find more information about similar types of molecular Hamiltonians in refs − and − .…”

A theoretical study of vibronic coupling in the photoelectron spectra of Al6N−

“…For this, we have employed the vibronic coupling theory approach, 10–16 which has been very effective for various photodetachment processes. 17–26 In this approach, we obtained the optimized geometry followed by ab initio single-point energy calculations (described in the Theory and computational details section) for the first seven low-lying electronic states of Al 6 N − . We used these energies to determine the diabatic vibronic Hamiltonian parameters.…”