TY - JOUR
T1 - Fixation of nitrogen and carbon monoxide by beryllium oxide
T2 - Theoretical investigation of the structures and stabilities of NNBeO, OCBeO, and COBeO
AU - Frenking, Gernot
AU - Koch, Wolfram
AU - Collins, Jack R.
PY - 1988
Y1 - 1988
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=37049068936&partnerID=8YFLogxK
U2 - 10.1039/C39880001147
DO - 10.1039/C39880001147
M3 - 文章
AN - SCOPUS:37049068936
SN - 0022-4936
SP - 1147
EP - 1148
JO - Chemical Communications
JF - Chemical Communications
IS - 17
ER -