Resolving the Experimental Photoelectron Spectra of CAlSi.

The experimental photoelectron spectra concerning the six electronic states of CAlSi 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.

A theoretical study of vibronic coupling in the photoelectron spectra of AlN.

This work emphasizes the appearance of non-adiabatic effects in the photoelectron spectra of AlN. It includes electronic structure calculations obtained on the first seven low-lying electronic states of AlN and a nuclear dynamics study utilizing time-dependent and time-independent quantum chemistry approaches. A model vibronic Hamiltonian is constructed in a diabatic electronic representation to estimate the coupling parameters corresponding to the fifteen vibrational modes of AlN.

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

The first five low-lying electronic states of HCPN are probed through extensive electronic structure and quantum dynamics studies to reproduce the 193 nm photoelectron spectrum. Vibronic Hamiltonian is constructed and availed for time-dependent (TD) and time-independent (TI) quantum dynamical studies. The presence of numerous conical intersections (CIs) and crossings among electronic states yielded interesting nonadiabatic effects in the photoelectron bands of the overall spectrum.

Understanding of the Photodetachment Spectrum of Anionic Mixed Carbon-Boron Cluster CB Following Adiabatic and Nonadiabatic Quantum Chemistry Approaches.

The presence of nonadiabaticity in the photodetachment bands of the anionic mixed carbon-boron cluster CB has been realized through electronic structure calculations and detailed analyses of quantum dynamics study on top of those electronic structures. In the course of our study, we traverse extensive first principles electronic structure calculations to compute potential energy curves and to trace the energetic locations for the conical intersections in the multidimensional surfaces. All the calculations are performed on the four low-lying electronic states of the CB cluster, while quantum nuclear dynamics are pursued on those electronic states by applying both time-dependent and time-independent quantum chemistry frameworks.

Quantum and Classical Dynamics of the N(D) + N Reaction on Its Ground Doublet State N(1A″) Potential Energy Surface.

The initial state-selected dynamics of the N(D) + N(X) → N(X) + N(D) exchange reaction on its electronic ground doublet state N(1A″) potential energy surface (PES) has been studied here by time-dependent quantum mechanics (TDQM) and quasi-classical trajectory (QCT) methods. Dynamical attributes such as total reaction probabilities, state-selected integral cross sections, and initial state-selected rate constants have been calculated. The presence of metastable quasi-bound complexes in the collision process is confirmed by substantial oscillatory structures in the reaction probability curves.