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

We show that following the standard mantra of quantum chemistry and diagonalizing the Born-Oppenheimer (BO) Hamiltonian $\hat H_{\rm BO}(\bm R)$ is not the optimal means to construct potential energy surfaces. A better approach is to diagonalize a phase-space electronic Hamiltonian, $\hat H_{\rm PS}...

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Hauptverfasser:	Bian, Xuezhi, Khan, Cameron, Duston, Titouan, Rawlinson, Jonathan, Littlejohn, Robert G, Subotnik, Joseph E
Format:	Artikel
Sprache:	eng
Schlagworte:	Physics - Chemical Physics Physics - Quantum Physics
Online-Zugang:	Volltext bestellen
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