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Force field variations along the torsional coordinates of CH3OH and CH3CHO |
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| Authors: | Titus V Albu Donald G Truhlar |
| Institution: | a Department of Chemistry, Box 5055, Tennessee Technological University, Cookeville, TN 38505, USA b Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, MN 55455-0431, USA |
| Abstract: | We examine the question of reduced Hamiltonians for the torsion-rotation problem and in particular the question of the continuity of frequencies obtained by projecting out a large-amplitude torsional coordinate. We find that suitable results for torsion-rotation analysis can be obtained using either a rectilinear or a curvilinear formalism. |
| Keywords: | Acetaldehyde Frequency analysis with a projected Hessian gaussrate" target="_blank">gaussrate Methanol Reaction coordinate Torsions Vibrations |
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