MRCI studies on the electronic structure of AlN and AlN−, and the electron affinity of AlN

✍ Scribed by Christopher M. Clouthier; Friedrich Grein; Pablo J. Bruna

• Book ID: 104151763
• Publisher: Elsevier Science
• Year: 2003
• Tongue: English
• Weight: 175 KB
• Volume: 219
• Category: Article
• ISSN: 0022-2852
• DOI: 10.1016/s0022-2852(03)00010-9

✦ Synopsis

Using multireference configuration-interaction methods and double to triple-zeta basis sets with semidiffuse and polarization functions, potential energies and spectroscopic constants for low-lying doublet, and quartet states of AlN À were calculated. X 2 R þ has R e ¼ 3:280 bohr and x e ¼ 870 cm À1 . 1 2 P lies 0.17 eV above the ground state. Using an estimated electron affinity of 2.1 eV for AlN, four states of AlN À are found to be stable, namely and1

Comparisons with the isovalent anions BN À (three stable states) and AlP À (seven stable states) are made. Photo-detachment of an electron from the 1 2 P state of AlN À can lead to an accurate determination of the energy difference between the two close-lying lowest states of AlN, X 3 P and 1 3 R À , predicted here to be 0.09 eV apart.