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Dependence of Calculated Vibrational Dynamics in trans-Stilbene on the Choice of DFT Functionals


Meić, Zlatko; Hrenar, Tomica; Mitrić, Roland
Dependence of Calculated Vibrational Dynamics in trans-Stilbene on the Choice of DFT Functionals // Bull. Chem. Technol. Macedonia, 21 (2002), 1; 161-164 (podatak o recenziji nije dostupan, članak, znanstveni)


Naslov
Dependence of Calculated Vibrational Dynamics in trans-Stilbene on the Choice of DFT Functionals

Autori
Meić, Zlatko ; Hrenar, Tomica ; Mitrić, Roland

Izvornik
Bull. Chem. Technol. Macedonia 21 (2002), 1; 161-164

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
x

Sažetak
Normal coordinate calculations for the ground electronic state (S0) of trans&#8211 ; ; ; ; stilbene were performed. Two different density functionals methods were used (B3LYP and B3PW91 with 6-31G* basis sets) in order to theoretically investigate how do functionals affect potential energy distribution of normal modes. Molecules were optimized within the C2 point group symmetry and subsequent calculations of IR and Raman vibrational spectra were carried out. Vibrational patterns of selected modes are compared and discussed

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Projekt / tema
0119641

Ustanove
Prirodoslovno-matematički fakultet, Zagreb

Profili:

Avatar Url Tomica Hrenar (autor)

Avatar Url Zlatko Meić (autor)

Citiraj ovu publikaciju

Meić, Zlatko; Hrenar, Tomica; Mitrić, Roland
Dependence of Calculated Vibrational Dynamics in trans-Stilbene on the Choice of DFT Functionals // Bull. Chem. Technol. Macedonia, 21 (2002), 1; 161-164 (podatak o recenziji nije dostupan, članak, znanstveni)
Meić, Z., Hrenar, T. & Mitrić, R. (2002) Dependence of Calculated Vibrational Dynamics in trans-Stilbene on the Choice of DFT Functionals. Bull. Chem. Technol. Macedonia, 21 (1), 161-164.
@article{article, year = {2002}, pages = {161-164}, keywords = {x}, journal = {Bull. Chem. Technol. Macedonia}, volume = {21}, number = {1}, issn = {-}, title = {Dependence of Calculated Vibrational Dynamics in trans-Stilbene on the Choice of DFT Functionals}, keyword = {x} }