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• W2019061709 abstract "Wave functions for one-electron diatomic molecules such as H2+ and HeH2+ are analyzed by Bader’s atoms in molecules method. The locations of the degenerate axial critical points in the electron density generated from sigma states arising from the n=1–6 united atom manifolds are shown to correspond well with the boundaries of domains obtained solely from a classical description of the electron motion. The relationship clarifies the connection between the atomic and molecular regimes of classical trajectories and the quantum description of the states. In particular, the classical transition from atomic to molecular character roughly corresponds to the appearance of a critical point in the electron density located on the internuclear axis between the nuclei. The global aspects of the relationship between the classical and quantum descriptions helps to demonstrate the classical framework of the quantum picture." @default.
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• W2019061709 date "2002-09-04" @default.
• W2019061709 modified "2023-09-25" @default.
• W2019061709 title "A connection between quantum critical points and classical separatracies of electronic states" @default.
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• W2019061709 doi "https://doi.org/10.1063/1.1501889" @default.
• W2019061709 hasPublicationYear "2002" @default.
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