Theoretical study of H2+ spectroscopic properties. III. The 3 d σg electronic state
1973; American Institute of Physics; Volume: 59; Issue: 10 Linguagem: Inglês
10.1063/1.1679872
ISSN1520-9032
AutoresMohammad Shafi, Charles L. Beckel,
Tópico(s)Atmospheric Ozone and Climate
ResumoNumerical integration of the Schrödinger equation is used to determine vibration-rotation eigenvalues for the (3d σg)2Σg+ state of H2+ up to ν = 58. Dunham power series expansions are used to determine the equilibrium separation re, potential coefficients an, and spectroscopic constants Yij. The eigenvalues are used to determine ΔG, Bν Dν, and Hν. The ΔG and Bν curves have positive curvatures at low and high ν and negative curvatures at intermediate ν; points of inflection for both curves are at very nearly the same values of ν. The Dν curve is qualitatively similar to those for 1s σg and 2p πu up to ν = 25; above ν = 30 the 3d σg Dν's reach a maximum and then apparently tend to zero as ν → ∞. As ν approaches 25, Hν values appear to be heading negative; with further increase in ν the Hν's rise sharply and then appear to go to 0 as ν→∞.
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