Journal of chemical theory and computation
Complex Beyond Born-Oppenheimer Theory: A New Perspective on the Jahn-Teller Distortion Phenomenon.
Radheshyam Trivedi, Amit Dubey, Soumya Mukherjee
Published: 202510.1021/acs.jctc.5c00760
Abstract
The first-principles-based diabatization formalism of adiabatic potential energy surfaces (PESs) and nonadiabatic coupling terms (NACTs) vis-á-vis its applications in several molecular species of spectroscopic interest, triatomic reactive scattering…
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