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Modeling of the vibrational structure of the vibronic spectra of diphenylpolyenes by the parametric method

✍ Scribed by V. I. Baranov; A. N. Solov’ev


Book ID
110175268
Publisher
SP MAIK Nauka/Interperiodica
Year
2006
Tongue
English
Weight
224 KB
Volume
101
Category
Article
ISSN
0030-400X

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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