Liu Xinping, Li Guangda, Ran Ming. Potentional Energy Function and Vertical Ionization Potential of Se2x(x=0,-1,+1,+2)[J]. Chinese Journal of Chemical Physics , 2005, 18(5): 724-728. doi: 10.1088/1674-0068/18/5/724-728
Citation: Liu Xinping, Li Guangda, Ran Ming. Potentional Energy Function and Vertical Ionization Potential of Se2x(x=0,-1,+1,+2)[J]. Chinese Journal of Chemical Physics , 2005, 18(5): 724-728. doi: 10.1088/1674-0068/18/5/724-728

Potentional Energy Function and Vertical Ionization Potential of Se2x(x=0,-1,+1,+2)

doi: 10.1088/1674-0068/18/5/724-728
  • Received Date: 2004-09-13
  • Based on the atomic and molecular reaction statics, the ground electronic states for Se2(3Σg), Se2+(2Πg),Se2-(2Πg)and Se22+(1Σg)and the corresponding reasonable dissociative limits were derived. Using density functional method (B3LYP)and 6311G** basis sets, the molecular equilibrium geometry and dissociation energy for Se2x(x=0,+1,-1,+2) were calculated. Then, with MurrellSorbie function form, spectroscopic date for Se2x(x=0,+1,-1,+2) were derived. The calculated results for Be, αe, ωe and ωeχe are 0.0790, 0.0002, 379.5760 and 0.9309 cm-1 respectively for Se2, 0.0849, 0.0002, 464.0401, 0.9754 cm-1 respectively for Se2+, 0.0564, 0.0002, 323.0775 and 0.8482 cm-1 respectively for Se2; 0.1001, 0.0001, 603.4454 and 0.0299 cm-1 respectively for Se22+, which are in good agreement with experimental or calculated values in references. It shows that Se2, Se2+, Se2- and Se22+can be stable.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Potentional Energy Function and Vertical Ionization Potential of Se2x(x=0,-1,+1,+2)

doi: 10.1088/1674-0068/18/5/724-728

Abstract: Based on the atomic and molecular reaction statics, the ground electronic states for Se2(3Σg), Se2+(2Πg),Se2-(2Πg)and Se22+(1Σg)and the corresponding reasonable dissociative limits were derived. Using density functional method (B3LYP)and 6311G** basis sets, the molecular equilibrium geometry and dissociation energy for Se2x(x=0,+1,-1,+2) were calculated. Then, with MurrellSorbie function form, spectroscopic date for Se2x(x=0,+1,-1,+2) were derived. The calculated results for Be, αe, ωe and ωeχe are 0.0790, 0.0002, 379.5760 and 0.9309 cm-1 respectively for Se2, 0.0849, 0.0002, 464.0401, 0.9754 cm-1 respectively for Se2+, 0.0564, 0.0002, 323.0775 and 0.8482 cm-1 respectively for Se2; 0.1001, 0.0001, 603.4454 and 0.0299 cm-1 respectively for Se22+, which are in good agreement with experimental or calculated values in references. It shows that Se2, Se2+, Se2- and Se22+can be stable.

Liu Xinping, Li Guangda, Ran Ming. Potentional Energy Function and Vertical Ionization Potential of Se2x(x=0,-1,+1,+2)[J]. Chinese Journal of Chemical Physics , 2005, 18(5): 724-728. doi: 10.1088/1674-0068/18/5/724-728
Citation: Liu Xinping, Li Guangda, Ran Ming. Potentional Energy Function and Vertical Ionization Potential of Se2x(x=0,-1,+1,+2)[J]. Chinese Journal of Chemical Physics , 2005, 18(5): 724-728. doi: 10.1088/1674-0068/18/5/724-728

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