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The ring puckering potential of oxetane: local correlation results

✍ Scribed by Harrell Sellers; Svein Sæbø; Peter Pulay

Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
297 KB
Volume
132
Category
Article
ISSN
0009-2614

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✦ Synopsis

The ring puckering potential of oxetane has been determined by the local correlation treatment of Saeb$ and Pulay and different many-body theories (Mbller-Plesset theory and the Chiles-Dykstra ACCD method). The results show that dispersion forces between non-bonded atoms contribute significantly to the observed double-minimum potential; vibrational modulation effects are also significant. Our best results still underestimate the barrier height significantly.

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