A phase-space view of vibrational energies without the Born-Oppenheimer framework

Xuezhi Bian, Cameron Khan, Titouan Duston +3

We show that following the standard mantra of quantum chemistry and diagonalizing the Born-Oppenheimer (BO) Hamiltonian ${\hat{H}}_{\mathrm{BO}}(\mathbf{R})$ is not the optimal means to constru…