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Ab Initio Studies of Np and Pu Complexes and Reactions in the Gas Phase: Structures and Thermodynamics

✍ Scribed by Schimmelpfennig, Bernd; Privalov, Timofei; Wahlgren, Ulf; Grenthe, Ingmar


Book ID
111972414
Publisher
American Chemical Society
Year
2003
Tongue
English
Weight
59 KB
Volume
107
Category
Article
ISSN
1089-5639

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Ab initio studies on the structures and
✍ Xue-Dong Gong; He-Ming Xiao πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 67 KB πŸ‘ 2 views

The molecular geometries and electronic structures of phenanthrene and anthracene in the gas phase were studied by using an ab initio molecular orbital method at the HF and MP2 levels with the 6-31G\* basis set. Normal-mode vibrational analyses were performed at the HF/6-31G\* level. The standard th