The force fields of fairly large organic molecules can be calculated nowadays on a workstation using the ab initio methods to model their vibrational motions. Here is discussed the complementary role played by the two density functionals derived models BLYP/6-31G* and B3LYP/6-31G* in the case of vibrational spectra simulation observed in the case of alpha sexithiofene.
Vibrations of sexithiophene investigated using ab initio density functional methods
Alessandra Degli Esposti
1999
Abstract
The force fields of fairly large organic molecules can be calculated nowadays on a workstation using the ab initio methods to model their vibrational motions. Here is discussed the complementary role played by the two density functionals derived models BLYP/6-31G* and B3LYP/6-31G* in the case of vibrational spectra simulation observed in the case of alpha sexithiofene.File in questo prodotto:
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