A Phase Space Approach to Vibrational Circular Dichroism

We show empirically that a phase-space non-Born-Oppenheimer electronic Hamiltonian approach to quantum chemistry (where the electronic Hamiltonian is parameterized by both nuclear position and momentum, (H(R,P)) is both a practical and accurate means to recover vibrational circular dichroism spectra...

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Bibliographische Detailangaben

Hauptverfasser:	Duston, Titouan, Tao, Zhen, Bian, Xuezhi, Bhati, Mansi, Rawlinson, Jonathan, Littlejohn, Robert G, Pei, Zheng, Shao, Yihan, Subotnik, Joseph E
Format:	Artikel
Sprache:	eng
Schlagworte:	Physics - Chemical Physics
Online-Zugang:	Volltext bestellen
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