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On the quantum origin of few response properties
Leonardo A Millán1, Claudia G Giribet2, Gustavo A Aucar1
1Institute for Modeling and Innovative Technology, IMIT (CONICET-UNNE), Corrientes, Argentina.
The Journal of Chemical Physics
|December 15, 2020
Summary
Quantum entanglement extends to molecular orbital excitations, explaining molecular response properties. This entanglement model elucidates the electronic origins of phenomena like the Karplus rule in spectroscopy.
Area of Science:
- Quantum physics
- Computational chemistry
- Spectroscopy
Background:
- Quantum entanglement is a known phenomenon in quantum mechanics.
- The study explores entanglement between excitations of one-particle quantum states.
- This extends the concept of entanglement to molecular systems.
Purpose of the Study:
- To investigate the quantum origin of molecular response properties.
- To describe these properties using entanglement between virtual molecular orbital (MO) excitations.
- To provide insights into electronic mechanisms of perturbation transmission in quantum systems.
Main Methods:
- Utilized a density matrix within the polarization propagator formalism.
- Integrated information theory to analyze entanglement.
- Developed an entanglement model for molecular response properties.
Main Results:
- Found that entanglement between two pairs of virtual MO excitations explains molecular response properties.
- The model offers new insights into electronic mechanisms.
- Demonstrated the model's ability to explain the Karplus rule.
Conclusions:
- The entanglement model successfully describes molecular response properties.
- The Karplus rule in nuclear magnetic resonance spectroscopy is directly linked to entangled MO excitations.
- The hydrogen peroxide (H2O2) molecule served as a model compound.
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