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Structure elucidation from rotation spectra: a penalty function approach

✍ Scribed by Paul M. King; René M. Spycher; Wilfred F. van Gunsteren

Book ID
103030300
Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
460 KB
Volume
203
Category
Article
ISSN
0009-2614

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✦ Synopsis

We propose a simple yet general method to aid in the a priori determination of structures studied by spectroscopy where resolution of rotational transitions is possible. The method involves augmenting a force-field with an "inertial" penalty function and searching for a structure that not only satisfies the criterion of minimum energy, but is also in accord with the observed spectroscopic constants. We give a number of examples of the use of this approach.

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