Ran Ming, Gao Tao, Huang Ping. Potentional Energy Function and Vertical Ionization Potential of BBrn(n=0,+1,+2)[J]. Chinese Journal of Chemical Physics , 2004, 17(1): 28-32. doi: 10.1088/1674-0068/17/1/28-32
Citation: Ran Ming, Gao Tao, Huang Ping. Potentional Energy Function and Vertical Ionization Potential of BBrn(n=0,+1,+2)[J]. Chinese Journal of Chemical Physics , 2004, 17(1): 28-32. doi: 10.1088/1674-0068/17/1/28-32

Potentional Energy Function and Vertical Ionization Potential of BBrn(n=0,+1,+2)

doi: 10.1088/1674-0068/17/1/28-32
  • Received Date: 2003-01-14
  • Based on the atomic and molecular reaction statics,the ground electronic states i. e. BBr(X1Σ +),BBr+(X2Σ+)and BBr2+(X1Σ+)and the corresponding reasonable dissociative limits for these molecule and ions have been derived. Using the density functional method(B3LYP)and cc-pVDZ basis sets,the molecular equilibrium geometry and dissociation energy for BBr+(X2Σ+)and BBr2+(X1Σ+)have been calculated. The analytical potential energy functions of BBr and its ions BBr + and BBr2 + are correctly determined. The force fields and spectroscopic have been worked out from their analytical potential energy functions parameters of BBr+(X2Σ +)and BBr2+(X1Σ+). The calculated results for Re,De,f2,f3,f4,Be,αe,ωe and ωexe are 0. 1766 nm,3. 531 eV,4. 88 aJ/cm2,-27.29 aJ/cm3,111. 03 aJ/cm4,0. 5677,0. 00477,932. 5 and 6. 057 cm-1 respectively for BBr+ and 0. 1726 nm,2. 452 eV,23. 711 aJ/cm2, -175. 61 aJ/cm3,611. 96 aJ/cm4,0. 5945,0. 001774,261. 079 and 1446. 2 cm-1 respectively for BBr+2,which are in agreement with experimental or calculated values in references. The vertical ionization potentials of BBr are I+=9. 583675 eV and I++=29. 34234 eV. It is indicated from calculation that there are the minimum points in the potential energy curves of BBr+ and BBr2+,so it can be decided that BBr,BBr+ and BBr2+ can be stable.
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Potentional Energy Function and Vertical Ionization Potential of BBrn(n=0,+1,+2)

doi: 10.1088/1674-0068/17/1/28-32

Abstract: Based on the atomic and molecular reaction statics,the ground electronic states i. e. BBr(X1Σ +),BBr+(X2Σ+)and BBr2+(X1Σ+)and the corresponding reasonable dissociative limits for these molecule and ions have been derived. Using the density functional method(B3LYP)and cc-pVDZ basis sets,the molecular equilibrium geometry and dissociation energy for BBr+(X2Σ+)and BBr2+(X1Σ+)have been calculated. The analytical potential energy functions of BBr and its ions BBr + and BBr2 + are correctly determined. The force fields and spectroscopic have been worked out from their analytical potential energy functions parameters of BBr+(X2Σ +)and BBr2+(X1Σ+). The calculated results for Re,De,f2,f3,f4,Be,αe,ωe and ωexe are 0. 1766 nm,3. 531 eV,4. 88 aJ/cm2,-27.29 aJ/cm3,111. 03 aJ/cm4,0. 5677,0. 00477,932. 5 and 6. 057 cm-1 respectively for BBr+ and 0. 1726 nm,2. 452 eV,23. 711 aJ/cm2, -175. 61 aJ/cm3,611. 96 aJ/cm4,0. 5945,0. 001774,261. 079 and 1446. 2 cm-1 respectively for BBr+2,which are in agreement with experimental or calculated values in references. The vertical ionization potentials of BBr are I+=9. 583675 eV and I++=29. 34234 eV. It is indicated from calculation that there are the minimum points in the potential energy curves of BBr+ and BBr2+,so it can be decided that BBr,BBr+ and BBr2+ can be stable.

Ran Ming, Gao Tao, Huang Ping. Potentional Energy Function and Vertical Ionization Potential of BBrn(n=0,+1,+2)[J]. Chinese Journal of Chemical Physics , 2004, 17(1): 28-32. doi: 10.1088/1674-0068/17/1/28-32
Citation: Ran Ming, Gao Tao, Huang Ping. Potentional Energy Function and Vertical Ionization Potential of BBrn(n=0,+1,+2)[J]. Chinese Journal of Chemical Physics , 2004, 17(1): 28-32. doi: 10.1088/1674-0068/17/1/28-32

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