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• W2912088712 abstract "The use of one- and two-mode reduced-density matrices (RDM), Γ1(qi′,qi) and Γ2(qi′,qj′,qi,qj), respectively, and in particular the use of their diagonal elements, Γ1(qi,qi) and Γ2(qi,qj,qi,qj), is suggested for the assignment of normal-mode-like quantum numbers to variationally computed vibrational wave functions of semirigid molecules when the computation is based on a nuclear-motion Hamiltonian expressed in curvilinear internal coordinates qi. The use of RDMs for the semi-automatic assignment of vibrational states is tested on the H216O molecule, whereby about the first 250 states, in the energy range of 0–25,000 cm−1, are assigned. The proposed semi-automatic assignment procedure takes advantage of the fact that (a) for semirigid molecules it is often possible to define internal coordinates which mimick normal coordinates defined by the harmonic counterparts of the anharmonic vibrations, (b) overlaps between already assigned and yet unassigned RDMs provide outstanding and often unambiguous suggestions for the quantum numbers, and (c) an energy-decomposition scheme helps to decide among possible assignment possibilities suggested by the computed density overlaps." @default.
• W2912088712 created "2019-02-21" @default.
• W2912088712 creator A5023803939 @default.
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• W2912088712 date "2019-02-14" @default.
• W2912088712 modified "2023-09-24" @default.
• W2912088712 title "On the use of reduced-density matrices for the semi-automatic assignment of vibrational states" @default.
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• W2912088712 doi "https://doi.org/10.1080/00268976.2018.1562124" @default.
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