화학공학소재연구정보센터
Chemical Physics Letters, Vol.350, No.3-4, 313-317, 2001
Heats of formation for Fe(CO)(n) (n=1-4)
The dissociation energies of Fe(CO)(n) (n = 2-4) are computed using correlation consistent basis sets and the CCSD(T) approach. The dissociation energies are extrapolated to the CBS limit and are corrected for core-valence (CV), scalar relativistic, spin-orbit, zero-point, and thermal effects. Our iron carbonyl bond strengths agree with experiment within the respective error bars. We use our dissociations energies at 298 K to obtain the heats of formation of Fe(CO)(n) (n = 1-4).