Paper

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 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 of 40.8 kcal mol-1, with the linear isomer COBeO being 22.4 kcal mol-1 less stable.

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