Fixation of nitrogen and carbon monoxide by beryllium oxide: theoretical investigation of the structures and stabilities of NNBeO, OCBeO, and COBeO
Abstract
Ab initio calculations at the MP4(SDTQ)/6–311G(2df,2pd)//MP2/6–31G(d,p) level of theory, corrected by zero-point energies, predict that the linear NNBeO structure is stable with respect to dissociation into N2 and BeO by 30.0 kcal mol–1, whereas a cyclic isomer is 19.7 kcal mol–1 higher in energy; the linear molecule OCBeO is calculated to have a dissociation energy Do of 40.8 kcal mol–1, with the linear isomer COBeO being 22.4 kcal mol–1 less stable.