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Ab initio studies on the conformations, thermodynamic properties and rotational isomerization of diphenylamine (DPA)

โœ Scribed by Jime Xiao; Xuedong Gong; Yingnan Chiu; Heming Xiao


Book ID
114143606
Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
109 KB
Volume
489
Category
Article
ISSN
0166-1280

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Ab initio studies on the structures and
โœ Xue-Dong Gong; He-Ming Xiao ๐Ÿ“‚ Article ๐Ÿ“… 1999 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 67 KB ๐Ÿ‘ 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