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Monomeric and dimeric structures, electronic properties and vibrational spectra of azelaic acid by HF and B3LYP methods

✍ Scribed by Amarendra Kumar; Vijay Narayan; Onkar Prasad; Leena Sinha

Book ID
116758493
Publisher
Elsevier Science
Year
2012
Tongue
English
Weight
824 KB
Volume
1022
Category
Article
ISSN
0022-2860

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Hydrogen-bonded complex of 2-biphenylmethanol molecules in solid state was optimized using the density functional method (B3LYP/6-31G\*). The structures, energies, dipole moments, polarizabilities, frequencies of the normal modes in the harmonic approximation (and in the anharmonic one for the free