تقرير
Vibrational Entanglement through the Lens of Quantum Information Measures
| العنوان: | Vibrational Entanglement through the Lens of Quantum Information Measures |
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| المؤلفون: | Glaser, Nina, Baiardi, Alberto, Lieberherr, Annina Z., Reiher, Markus |
| المصدر: | J. Phys. Chem. Lett. 2024, 15, 6958-6965 |
| سنة النشر: | 2024 |
| المجموعة: | Physics (Other) Quantum Physics |
| مصطلحات موضوعية: | Physics - Chemical Physics, Physics - Computational Physics, Quantum Physics |
| الوصف: | We introduce a quantum information analysis of vibrational wave functions to understand complex vibrational spectra of molecules with strong anharmonic couplings and vibrational resonances. For this purpose, we define one- and two-modal entropies to guide the identification of strongly coupled vibrational modes and to characterize correlations within modal basis sets. We evaluate these descriptors for multi-configurational vibrational wave functions which we calculate with the n-mode vibrational density matrix renormalization group algorithm. Based on the quantum information measures, we present a vibrational entanglement analysis of the vibrational ground and excited states of CO2, which display strong anharmonic effects due to the symmetry-induced and accidental (near-) degeneracies. We investigate the entanglement signature of the Fermi resonance and discuss the maximally entangled state arising from the two degenerate bending modes. Comment: 23 pages, 3 figures, 1 ToC graphic |
| نوع الوثيقة: | Working Paper |
| DOI: | 10.1021/acs.jpclett.4c01298 |
| URL الوصول: | http://arxiv.org/abs/2405.02031 |
| رقم الأكسشن: | edsarx.2405.02031 |
| قاعدة البيانات: | arXiv |
| DOI: | 10.1021/acs.jpclett.4c01298 |
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