About cookies on this site Our websites require some cookies to function properly (required). In addition, other cookies may be used with your consent to analyze site usage, improve the user experience and for advertising. For more information, please review your options. By visiting our website, you agree to our processing of information as described in IBM’sprivacy statement. To provide a smooth navigation, your cookie preferences will be shared across the IBM web domains listed here.
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.