C2: More complicated than it sounds

2020-01-27T06:36:06Z (GMT) by Robson de Farias

The present work is another contribution to a better understanding of the chemical bond in C2. A density functional approach is employed, and the obtained results (bond distance and bond dissociation energy) agrees very well with the previously [2-4] valence bond results. The obtained results also points to a bond order of four, reinforcing previously obtained data [3]. Furthermore, based on the calculated IR and Raman spectra, is proposed that C2 exhibits, at an electronic level, an asymmetry, and that such molecule has not, in fact, a centre of inversion.