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Scientific paper
Apr 2007
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2007aipc..899..572u&link_type=abstract
SIXTH INTERNATIONAL CONFERENCE OF THE BALKAN PHYSICAL UNION. AIP Conference Proceedings, Volume 899, pp. 572-572 (2007).
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Potential Energy Surfaces, Molecular Dynamics And Other Numerical Methods
Scientific paper
Structural parameters and potential energy curves were calculated for 3-(4-chlorophenyl) thiophene (CPT), 3-(4-trifluoromethylphenyl)thiophene (TFMPT) and 3-(4-methylphenyl)thiophene (MPT) at the HF/6-31++G**, HF/6-311++G**, B3LYP/6-31++G** and B3LYP/6-311++G** level of theory using Gaussian 03 program packages. The global energy minimum of each potential energy surface (PES) was referred to as zero. The potential energy curves, calculated by B3LYP/6-311++G** level of theory of CPT and MPT molecules, have similar characteristic.
Kantarci Z.
Kasap E.
Özişik H.
Uǧurlu G.
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