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Ab Initio Anharmonic Force Field and Rotational Analyses of Infrared Bands of Perchloryl Fluoride

✍ Scribed by Cané, Elisabetta; Fusina, Luciano; Lamarra, Manuele; Tarroni, Riccardo; Burczyk, Klaus


Book ID
127102014
Publisher
American Chemical Society
Year
2008
Tongue
English
Weight
129 KB
Volume
112
Category
Article
ISSN
1089-5639

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Ab initio anharmonic force field and equ
✍ J. Demaison; A. Perrin; H. Bürger 📂 Article 📅 2003 🏛 Elsevier Science 🌐 English ⚖ 479 KB

The quadratic, cubic, and semi-diagonal quartic force field of O@CFCl has been calculated at the MP2 level of theory employing a basis set of triple-zeta quality. The spectroscopic constants derived from the force field are in excellent agreement with those from previous and new experiments. The equ