Can The Mystery of The Born-Oppenheimer Electronic Current Density Be Explained With A Simple Phase Space Electronic Hamiltonian? Yes (And A Lot More Too)

We show that a phase space electronic Hamiltonian $\hat{H}_{PS}(\mathbf{X},\mathbf{P})$, parameterized by both nuclear position $\mathbf{X}$ and momentum $\mathbf{P}$, can recover not just experimental vibrational circular dichroism (VCD) signals, but also a meaningful electronic current density tha...

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Hauptverfasser:	Tao, Zhen, Duston, Titouan, Pei, Zheng, Shao, Yihan, Rawlinson, Jonathan, Littlejohn, Robert, Subotnik, Joseph E
Format:	Artikel
Sprache:	eng
Schlagworte:	Physics - Chemical Physics
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