TY - JOUR
T1 - On the bonding in transition-metal compounds
T2 - A comparison of LDF and HF results for Ni(CO)4
AU - Jörg, H.
AU - Rösch, N.
N1 - Funding Information:
The authors would hke to thank Dr B-1 Dunlap for provldmg us with l-usL CCTO Xor computer programs Tlus work has been supported m part by the Deutsche Forschungsgemeinschaft
PY - 1985/10/18
Y1 - 1985/10/18
N2 - Assuming tetrahedral symmetry, a geometry optimization for Ni(CO)4 has been performed using the LCGTO Xα method. The results for various spectroscopic constants are in satisfactory agreement with experiment. However, the values for the metal-carbon bond length, for the frequency of the corresponding stretching motion and for the dissociation energy indicate a slight overestimation of the metal-carbon bond strength. The contrasting findings for the nickel-distance from the HF and the Xα method are correlated with their description of pertinent metal configurations.
AB - Assuming tetrahedral symmetry, a geometry optimization for Ni(CO)4 has been performed using the LCGTO Xα method. The results for various spectroscopic constants are in satisfactory agreement with experiment. However, the values for the metal-carbon bond length, for the frequency of the corresponding stretching motion and for the dissociation energy indicate a slight overestimation of the metal-carbon bond strength. The contrasting findings for the nickel-distance from the HF and the Xα method are correlated with their description of pertinent metal configurations.
UR - http://www.scopus.com/inward/record.url?scp=0011535898&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(85)85619-0
DO - 10.1016/0009-2614(85)85619-0
M3 - Article
AN - SCOPUS:0011535898
SN - 0009-2614
VL - 120
SP - 359
EP - 362
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-5
ER -