O. YAZIDI, A. BEN HOURIA AND Z. BEN LAKHDAR, LSAMA, Universitè de Tunis El Manar, Tunis, TUNISIA M. L. SENENT, Departamento de Astrofísica Molecular e.

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O. YAZIDI, A. BEN HOURIA AND Z. BEN LAKHDAR, LSAMA, Universitè de Tunis El Manar, Tunis, TUNISIA M. L. SENENT, Departamento de Astrofísica Molecular e Infrarroja, Instituto de Estructura de la Materia, C.S.I.C., Serrano 121, Madrid 28006, SPAIN M. HOCHLAF, Université Paris-Est, Laboratoire de Modélisation et Simulation Multi Echelle, MSME FRE 3160 CNRS, 5 boulevard Descartes, Marne-la- Vallée, FRANCE Chemical Physics, 215, 348 (2008)

MgO 2 + Relevance for earth Atmosphere Possible intermediate or product of reactions Type O 3 + M + Outline Structure Electronic states Photodissociation of MgO 2 + MgO 2 + → MgO + + O ( 3 P) MgO 2 + → Mg + + O 2 (X 3  g - ) MgO 2 + → Mg + + O 2 ( 1  g ) Spectroscopic parameters from 3D-PES

MgO 2 + minumum energy structures Mg OO O O X4 -X4 - X2A2X2A2  E = 0.77 eV MRCI/CASSCF/cc-pV5Z Active space: 2s(O), 2p(O), 3s(Mg), 3p(MG) º

R(MgO) /Bohr (R OO = 2.28) l-MgOO + X 4  - CASSCF

R(OO)/Bohr R MgO = 4.55 bohr l -MgOO + X 4  - MRCI/CASSCF

bending angle l -MgOO + X 4  - CASSCF

MgO 2 + ( 2 A 2 ) CASSCF R(MgO)/Bohr R MgO = 3.56 bohr

MgO 2 + ( 2 A 2 ) MRCI/CASSCF

 MRCI/CASSCF/cc-pV5Z  l-MgOO (X 4  - )  22 geometries  up to energies 700 cm -1 (along the MgO st)  up to energies 5000 cm -1 (along the OO st)  Bend OMgO (X 2 A 2 )  35 geometries  Up to energies 4000 cm -1

MgO 2 + ( 2 A 2 ) l-MgOO + ( 4    R OO R MgO θeθe G0G AeAe BeBe CeCe 1A1A 2A2A 3A3A 1B1B 2B2B 3B3B 1C1C 2C2C 3C3C       MRCI Spectroscopic parameters CASSCF (sta.met.MOLPRO)

(v 1,v 2,v 3 ) Energy (0,0,0)0 (0,0,1)511 (1,0,0)641 (1,0,1)1008 (0,0,2)1158 (2,0,0)1259 (1,0,2)1494 (0,0,3)1660 (3,0,0)1784 (0,1,0)1837 (2,0,1)1882 (2,0,2)1968 Variationally computed vibrational levels of MgO 2 + ( 2 A 2 ). T he energies are in cm -1. accuracy 10 cm -1

J=0J=1 (v 1,v 2,v 3 ) Energ y (v 1,v 2,v 3 )Energy(v 1,v 2,v 3 )Energy(v 1,v 2,v 3 )Energy (0,0,0)0(0,6,1)478(0,1,0)48(0,3,3)535 (0,2,0)96(0,10,0)501(0,3,0)146(0,9,1)555 (0,0,1)126(0,0,4)512(0,1,1)179(0,1,4)573 (0,4,0)194(0,2,3)536(0,5,0)245(0,11,0)601 (0,2,1) ) 229(0,6,2)546(0,3,1)282(0,5,2)606 (0,0,2)256(0,8,1)590(0,1,2)314(0,3,4)647 (0,6,0)295(0,10,1)607(0,7,0)347(0,11,1)661 (0,2,2)333(0,2,4)630(0,3,2)387(0,1,5)690 (0,4,1)367(0,12,0)654(0,1,3)424(0,13,0)710 (0,0,3)392(0,0,5)663(0,7,1)450 (0,8,0)397(0,4,3)689(0,5,1)456 (0,4,2)439(0,8,2)703(0,9,0)493

In this work: The atmospherically relevant MgO2+ species has been characterized. From the Potential Energy Surfaces for various electronic states, we suggest several photodissociation channels. The spectroscopic parameters of the two stable forms are determined variationnally from 3D-PES. Summary