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Interpretation of infrared and Raman spectra assisted by computational chemistry

Patrik Johansson (Institutionen för teknisk fysik, Kondenserade materiens fysik) ; A.M.C. Davies
Spectroscopy Europe (0966-0941). Vol. 22 (2010), 2, p. 14-17.
[Artikel, övrig vetenskaplig]

A study was conducted to interpret infrared and Raman spectra assisted by computational chemistry. The Raman spectrum of the room temperature ionic liquid 1-butyl-3-methyl-imidazolium tetra-fluoroborate [BMI][BF4] was shown and the task of band assignment for the experimental spectrum was simple. The computational chemistry was found to be helpful in creating a set of models, including atomic coordinates for the cation in different conformational states. Each vibrational mode was considered to be completely decoupled from all other modes and each movement from the equilibrium atomic distances to be harmonic to prevent the computational chemistry from becoming complex.



Denna post skapades 2010-04-27. Senast ändrad 2014-12-09.
CPL Pubid: 120501

 

Institutioner (Chalmers)

Institutionen för teknisk fysik, Kondenserade materiens fysik (1900-2015)

Ämnesområden

Fysik
Den kondenserade materiens fysik

Chalmers infrastruktur