2 papers
physics.chem-ph2026
Revisiting the CeO Anion Photoelectron Spectrum: Resolving the Assignment and Photodetachment Mechanism of Satellite Transitions
Sakshi Nain, Matheus M. F. de Moraes, Hrant P. Hratchian +2
CeO serves as an important model system for understanding the interplay of electron correlation, spin-orbit coupling, and 4f/5d configurational mixing in lanthanide oxides. Its ani…
physics.chem-ph2024
Toward Reliable Dipole Moments without Single Excitations: The Role of Orbital Rotations and Dynamical Correlation
Rahul Chakraborty, Matheus Morato F. de Moraes, Katharina Boguslawski +3
The dipole moment is a crucial molecular property linked to a molecular system's bond polarity and overall electronic structure. To that end, the electronic dipole moment, which re…