Electronic and geometric structure of the diatomics ScN, ScP and ScAs

✍ Scribed by Françoise Tientega; James F. Harrison

• Publisher: Elsevier Science
• Year: 1994
• Tongue: English
• Weight: 409 KB
• Volume: 223
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(94)00420-x

✦ Synopsis

The ground and low-lying excited states of ScN, ScP and ScAs have been studied at the MCSCF and MCSCF+ 1 + 2 level. They all have a triply bonded 'Z+ ground state and several low-lying doubly bonded states of %+, 'II and 'lI symmetry. The calculated bond energies (relative to the ground state atoms) and bond lengths of the rZ+ states are ScN (2.72 eV, 1.768 A) ScP (1.54 eV, 2.277 A) and ScAs (1.36 eV, 2.389 A). Our calculated bond length for ScN is in reasonable agreement with the experimental result ( 1.695 A) of Ram and Bemath. The Z+ state which has two x bonds and no o bond is 0.33 eV above the 'Z+ in ScN and 0.80 and 0.87 eV in ScP and ScAs.