Molecular Structures and Vibrational Frequencies

The molecular structure and vibrational frequencies for all the considered hydrof-ullerenes were calculated in terms of the density functional theory at the B3LYP/6-31G theory level using the PC GAMESS/Firefly software (Schmidt et al. 1993 Granovsky 2009). The atomic masses were taken from Loss (2003). 

The molecular structure and vibrational frequencies are those measured by Gibler et al. (7) for the SFg ion in the solid... 

Berkowitz (1 ) has calculated the molecular structure and vibrational frequencies based on the ionic model. The planar rhombic structure proposed by Berkowitz has been confirmed by the lack of polarity in electric deflection by Buchler et al. (2). The selected bond distances and angle were obtained from the electron diffraction studies of monomer-dimer vapor by Aklschin and Rambidi (3). The bond distances, r(Li-Li) = 2.712 A and r(l-l) - 4.520 A, calculated by Berkowitz are in good agreement with... 

A density functional study of the molecular structures and vibrational frequencies of the linear and planar monocyclic isomers of the C series (2 s n < 18) was performed recently by Hutter et al. [236]. Thqr found that for n s 9 the linear chains are generally more stable than the ring structures. Their results confirmed that for n s 10 the cyclic structures dominate. 

---