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- W1981803001 abstract "The H2Sn homologous series is proposed as a model for the collective vibrations of helical molecules. The polysulfane series was selected as the molecular set that resembles most closely a molecular discretization of a continuous helical curve. The computational vibration analysis for the levels of theoryMNDO, RHF/3-21G, RHF/6-31G*, RHF/6-31G**, MP2(FC)/6-31G*, and DFT B3LYP/6-31G*revealed a number of collective vibrations. These vibrations resemble the motion of (a) a transverse wave, (b) a longitudinal wave, and (c) a transformation of the cylindrical shape to a breathing pulse, to an ellipsoidal-hyperboloidal, or to a cone. The precursor of a helical transverse wave is SSSS torsional vibrations, while SSS bending vibrations are the precursor of a longitudinal wave; finally, aggregated SS stretching is the precursor and generative force for the reported changes of the cylindrical helical shape (breathing, conical, ellipsoidal-hyperboloidal). The number of sulfur atoms and the hydrogen substitution were ..." @default.
- W1981803001 created "2016-06-24" @default.
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- W1981803001 date "2002-02-12" @default.
- W1981803001 modified "2023-09-25" @default.
- W1981803001 title "Multitask Molecular Springs: Collective Helical Vibrations of R2Sn(R = H, C6H5, C2H3, CCl3)A Quantum Mechanical Study" @default.
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- W1981803001 doi "https://doi.org/10.1021/jp012653n" @default.
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