화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.122, No.40, 8047-8053, 2018
Photofragment Imaging, Spectroscopy, and Theory of MnO+
Density functional and ab initio calculations, along with photodissociation spectroscopy and ion imaging of MnO+ from 21,300 to 33,900 cm(-1), are used to probe the photodissociation dynamics and bond strength of the manganese oxide cation (MnO+). These studies confirm the theoretical ground state ((5)Pi) and determine the spin -orbit constant (A' = 14 cm(-1)) of the dominant optically accessible excited state ((5)Pi) in the region. Photodissociation via this excited SHstate results in ground state Mn+ (S-7) + O (P-3) products. At energies above 30,000 cm(-1), the Mn+ (S-5) + O (P-3) channel is energetically accessible and becomes the preferred dissociation pathway. The bond dissociation energy (D-0 = 242 +/- 5 kJ/mol) of MnO+ is measured from several images of each photofragmentation channel and compared to theory, resolving a disagreement in previous measurements. MRCI+Q calculations are much more successful in predicting the observed spectrum than TD-DFT or EOM-CCSD calculations.