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Force field variations along the torsional coordinates of CH3OH and CH3CHO

✍ Scribed by Titus V Albu; Donald G Truhlar

Publisher: Elsevier Science
Year: 2003
Tongue: English
Weight: 117 KB
Volume: 219
Category: Article
ISSN: 0022-2852
DOI: 10.1016/s0022-2852(03)00034-1

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✦ Synopsis

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.

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