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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.

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Presentation on theme: "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."— Presentation transcript:

1 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, 77454 Marne-la- Vallée, FRANCE Chemical Physics, 215, 348 (2008)

2 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

3 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) 2.41041.2102 42.6º 1.8913

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

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

6 bending angle l -MgOO + X 4  - CASSCF

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

8 MgO 2 + ( 2 A 2 ) MRCI/CASSCF

9  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

10 MgO 2 + ( 2 A 2 ) l-MgOO + ( 4    R OO 2.287 R MgO 3.57 4.555 θeθe 42.6180 G0G0 1343.6831.3 AeAe 1.113 BeBe 0.3930.1238 CeCe 0.292 1A1A 0.001555 2A2A 0.014606 3A3A -0.007097 1B1B 0.003458 0.000523 2B2B -0.000995 -0.00171 3B3B 0.002180 0.00398 1C1C 0.001588 2C2C 0.000357 3C3C 0.002879  667.7 660.8 1588.0  1078.0 1071.8 46.1  488.8 668.8 117.8  6411427.1  183748.1  511126.8 MRCI Spectroscopic parameters CASSCF (sta.met.MOLPRO)

11 (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

12 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

13 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

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