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- W2045808775 abstract "A new numerical method for the calculation of parts of the vibrational spectra of polyatomic molecules is presented. In particular, this method accounts for the high-lying floppy states in which the molecule may be delocalized over several isomeric forms. For testing the validity of the method, i.e. for allowing comparisons with reliable results previously obtained, the method is applied to triatomic molecules, namely the molecules isoelectronic to HCN/CNH (HCP, HSiN and HSiP). But the method is obviously designed for larger systems. The potential energy surfaces of the four molecules studied are topologically strongly different, i.e. the repartitions of the minima and the transition states are changing significantly from one another, thus producing different spectral profiles." @default.
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- W2045808775 date "2002-01-01" @default.
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- W2045808775 title "Wave packet propagation for constrained molecular systems: spectroscopic applications to triatomic molecules" @default.
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- W2045808775 doi "https://doi.org/10.1016/s0166-1280(01)00402-x" @default.
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