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On the Quantum Theory of Molecules
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Transition state theory was introduced in the 1930s to account for chemical reactions. Central to this theory is the idea of a potential energy surface (PES). It was assumed that such a surface could be constructed using eigensolutions of the Schr\"{o}dinger equation for the molecular (Coulomb) Hamiltonian but at that time such calculations were not possible. Nowadays quantum mechanical ab-initio electronic structure calculations are routine and from their results PESs can be constructed which are believed to approximate those assumed derivable from the eigensolutions. It is argued here that this belief is unfounded. It is suggested that the potential energy surface construction is more appropriately regarded as a legitimate and effective modification of quantum mechanics for chemical purposes
Forward citations
Cited by 2 Pith papers
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Chemical bonding in three-membered ring systems
In C2v symmetry, carbene addition to and elimination from three-membered C/Si rings follow different diabatic pathways with no saddle point, while in Cs symmetry they merge into a single adiabatic path.
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Observation of Geometric Phase in a Molecular Aharonov-Bohm System Using IBM Quantum Computer
The paper reports measuring a π geometric phase for a two-level Longuet-Higgins Hamiltonian on IBM quantum hardware, but the circuit is a direct rotation rather than an adiabatic simulation.
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