Dependence of optical properties of oligo-para-phenylenes on torsional modes and chain length
Article Abstract:
A systematic characterization of excited-state properties of para-phenylene oligomers constructed from two to eight aromatic rings reveal that it is possible to perform the simulation of the torsional broadening of absorption and emission spectra based on an adiabatic approach.
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
Thermal properties, Density functionals, Density functional theory, Absorption spectra, Mechanical properties, Structure, Phenyl compounds, Adiabatic cooling
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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The vibrational spectrum of [alpha]-AlOOH diaspore: An ab initio study with the CRYSTAL code
Article Abstract:
The vibrational spectrum of [alpha]-AlOOH diaspore calculated at the B3LYP level of theory with a double-(symbol) quality Gaussian-type basis set by using the periodic ab initio CRYSTAL code is reported.
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
Hydroxides, Vibrational spectra, Gaussian processes, Chemical properties
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
User Contributions:
Comment about this article or add new information about this topic:
Subjects list: Analysis
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