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- W2183192011 abstract "Motivation. The analysis of molecules with large amplitude torsions or angle bending shows that methods based on harmonic vibration theory are inadequate for describing such molecules. In recent years, the interpretation of gas-phase electron diffraction data has been based on the separation of the large-amplitude coordinates and representation the molecule as a set of “pseudo-conformers” with different value of large-amplitude coordinates (for each “pseudo-conformer” the coordinate of large amplitude is considered to be frozen). Method. In the given paper we describe the theoretical approach based on the adiabatic separation between large- and small-amplitude motions. The Hamiltonian developed gains versatility by directly proceeding from assumed model properties to energy levels and wavefunctions. A particular form of the Hamiltonian is specified by the system to be considered. Results. Two molecules: C2Cl6 and B2F4 were selected for illustration of the large amplitude approach described below. Two different treatments (anharmonic small-amplitude vibrations and torsional large amplitude motion) were used to approximate experimental electron diffraction intensities for these molecules. For C2Cl6 both treatments give reasonable approximation for experimental electron diffraction intensities. For B2F4 the same treatments give very different results. The small amplitude model doesn’t describe this molecule. Conclusions. The results of present investigation show that the large amplitude model has to be applied in cases where the effective potential for the large amplitude motion is far from being quadratic. At the same time, anharmonic approximation based on the small vibrations approach remains applicable even for significantly large molecular deformations when the large amplitude potential is approximately harmonic. In this case, the two models have been shown to yield compatible results." @default.
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- W2183192011 date "2003-01-01" @default.
- W2183192011 modified "2023-09-27" @default.
- W2183192011 title "Joint Treatment Of Large-Amplitude Motions In Free Molecules Using Spectroscopic, Electron Diffraction And Ab Initio Data" @default.
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