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Ab initio study of high-spin chemical bonding of MCO and MCS (MYMo)

✍ Scribed by Gwang-Hi Jeung

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
388 KB
Volume
221
Category
Article
ISSN
0009-2614

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✦ Synopsis

The high-spin electronic ground states of MC0 and MCS molecules, where M =Y, Zr, Nb, MO, were calculated with ab initio method. Relativistic small-core Hartree-Fock pseudopotentials were used for the metal atoms, and flexible basis sets were used for all the atoms. Single and double configuration interactions and perturbation calculations were done. The equilibrium geometries, vibrational frequencies, bond energies, dipole moments, electron affinities, and ionization potentials are reported. The equilibrium characteristics of the anions and cations of those molecules were also given. The (Y-Mo)CO and (Y-Mo)CS molecules showed similar properties as the (Sc-Cr)CO and (Sc-Cr)CS molecules.

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