ARE METAL-CO MOLECULES LINEAR - SCCO, TICO, VCO, AND CRCO CASES STUDIED IN MRCI METHOD COMPARED WITH DFT METHOD

Citation
Gh. Jeung et S. Haettel, ARE METAL-CO MOLECULES LINEAR - SCCO, TICO, VCO, AND CRCO CASES STUDIED IN MRCI METHOD COMPARED WITH DFT METHOD, International journal of quantum chemistry, 61(3), 1997, pp. 547-550
Citations number
17
Categorie Soggetti
Chemistry Physical
ISSN journal
00207608
Volume
61
Issue
3
Year of publication
1997
Pages
547 - 550
Database
ISI
SICI code
0020-7608(1997)61:3<547:AMML-S>2.0.ZU;2-D
Abstract
The equilibrium geometries for the low-lying high-spin electronic stat es of ScCO, TiCO, VCO, and CrCO molecules were studies with the ab ini tio method. Restricted Hartree-Fock, multireference configuration inte ractions, and perturbation calculations were done employing flexible b asis sets. We found the equilibrium geometries of the ScCO, TiCO, and VCO molecules to be linear, which is in agreement with a recent densit y functional calculation. In contrast, we found the CrCO molecule line ar while the density functional calculation found it to be bent. As th e CrCO molecule is very weakly bonded, we think that this molecule nee ds further studies with higher-level methods.