Theoretical study of the electronic structure of iridium monoxide

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• 作者：Bingbing Suo ; Aimin Dong ; Huixian Han ; Yibo Lei ; Yangqiang Wang
• 刊名：Chemical Physics Letters
• 出版年：2012
• 出版时间：1 October, 2012
• 年：2012
• 卷：548
• 期：Complete
• 页码：12-16
• 全文大小：407 K

文摘

Potential energy curves of 25 low-lying electronic states of IrO are calculated with the multi-state complete active space second order perturbation theory (MS-CASPT2) method. The lowest state calculated without spin-orbit interactions has the ²¦° symmetry. However, when spin-orbit coupling effect is considered, the ground state is the X⁴¦¤_7/2 and the ²¦°_3/2 is located 633 cm^?1 above. The excited A²¦¤ state splits into A²¦¤_3/2 and A²¦¤_1/2, which are 8233 and 9741 cm^?1 higher than the X⁴¦¤_2/7 state respectively. Electronic transitions from the two excited states H²¦¤_¦¸ and D²¦°_¦¸ to the A²¦¤_¦¸ state produce the rotationally resolved bands observed experimentally.