An all-electron Hartree—Fock investigation of the electronic structure and nature of bonding in the molecule YPd

✍ Scribed by Irene Shim; Karl A. Gingerich

• Publisher: Elsevier Science
• Year: 1983
• Tongue: English
• Weight: 547 KB
• Volume: 101
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(83)87028-6

✦ Synopsis

In the present imestigation u e present all-electron ab initio Hartree-Fock (HF) calculations of the three low-lying electronic sr.nes '2. 'X+_ and '11 resulting from rhe interaction between an yttrium atom in the 'D4d'5s2 term and a p&sdium atcJm in the 'S Id" term. The basis sets used xxers of double-zeta quality in general. but the 4d orbitals \ere represented b\ triple-zeta functions. The chemical bond in all three states can be attributed to donation of charge from the tilled da and dx orbit& of rhc Pd atom into rhe empty or partially tilled do and dn orbitals of the Y atom and,! back-donJrion of charge from the tilled 5s orbitA of Y into the empty 5s orbital of Pd. The bonding in the YPd molecule produces a small negative chxsr on the Y atom. Dipole moments of0.52. 0.37 and 0.61 D. respectively. have been predictcd for the '1. zX+ .md 'fl states. Equilibrium distances. dissociation energies and vibrational frequencies have been calculated ior the low-Iying St&es of YPd.