Ab initio studies on the structures and
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Xue-Dong Gong; He-Ming Xiao
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Article
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1999
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John Wiley and Sons
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English
β 67 KB
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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