Electronic structure of the ground state and calculated spectrum of low-lying excited states of Mo3X4(aq)4+9 (X=O, S) cluster ions

✍ Scribed by Wen-Dan Cheng; Jin-Shun Huang; Qian-Er Zhang

• Publisher: Elsevier Science
• Year: 1993
• Tongue: English
• Weight: 473 KB
• Volume: 216
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(93)90108-d

✦ Synopsis

The electronic structure of the ground state and electronic transition energies of low-lying states have been calculated using the INDO/S-CI method for MosX,(aq) :' cluster ions (X=0, S). It has been shown that the calculated values are in accordance with those observed experimentally, allowing us to assign the bands. The lowest absorption band results from the dipole-forbidden but spin-allowed electron transition 1 'A , --t 1 'Al state, and it has been assigned as arising from a metal-based bonding orbital to a metal-based antibonding orbital. The singlet-triplet energy splitting of the two lowest excited states, AZ, E, have been estimated to be about 2400 and 3350 cm-', respectively, and a red-shift of the absorption bands has been explained by comparing X= S with X=0 for the Mo3X,(aq)$+ ions.