Sci. Adv. Today 2 (2016) 25238  
  Research Article  
   
   
         
Internal rotation in ethanol molecule: 3D study  
  G. A. Pitsevich, A. E. Malevich, E. N. Kozlovskaya, A. P. Kapskaya  
     
Belarusian State University, Minsk, Belarus
   
  Abstract  
  Torsional spectrum of the ethanol molecule was calculated at the B3LYP/acc-pVQZ level of theory. Calculations of the frequencies of torsional vibrations were implemented by multidimensional potential energy surface construction, and, besides the variation of the two torsional coordinates, associated with hydroxyl and methyl group rotation, bending coordinate of C-C-O angle was also varied. Potential energy values were calculated at the 1536 nodes of the uniform three-dimensional grid. 3D vibrational Schr√∂dinger equation was solved numerically using Fourier method. Accounting of the force interaction between torsional vibrations of O-H and CH3 groups and bending C-C-O vibration allows to improve the agreement between calculated and experimental vibrational frequencies values, compared to the 2D calculations, presented in the literature.  
     
   
  Cite this article as:  
  G. A. Pitsevich, A. E. Malevich, E. N. Kozlovskaya, A. P. Kapskaya, Internal rotation in ethanol molecule: 3D study, Sci. Adv. Today 2 (2016) 25238.