The paper proposes phase-space electronic structure theory, where electronic states depend on nuclear momentum as well as position, as a general successor to the Born-Oppenheimer picture.
A Phase Space Approach to Vibrational Circular Dichroism
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abstract
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. We further hypothesize that such a phase space approach may lead to very new dynamical physics beyond spectroscopy circular dichroism, with potential implications for understanding chiral induced spin selectivity (CISS), noting that classical phase space approaches conserve the total nuclear plus electronic momentum, whereas classical Born-Oppenheimer approaches do not (they conserve only the nuclear momentum)
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physics.chem-ph 1years
2025 1verdicts
CONDITIONAL 1representative citing papers
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The Phase-Space Way To Electronic Structure Theory and Subsequently Chemical Dynamics
The paper proposes phase-space electronic structure theory, where electronic states depend on nuclear momentum as well as position, as a general successor to the Born-Oppenheimer picture.