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 N<inf>2</inf> 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 D<inf>o</inf> of 40.8 kcal mol^-1, with the linear isomer COBeO being 22.4 kcal mol^-1 less stable.