Electric moments,polarizabilities and hyperpolarizabilities for BH(X1Σ+ and CH+ (X1Σ+) |
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Authors: | George Maroulis David M Bishop |
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Institution: | Department of Chemistry, University of Ottawa, Ottawa, Canada K1N 9B4 |
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Abstract: | The electric moments and static polarizabilities of BH(1σ22σ23σ2, X1Σ+) and CH+ (1σ22σ23σ2, X1Σ+) were calculated at the experimental internuclear separation in the LCAO SCF MO approximation. Most of the molecular properties reported in this paper for BH and CH+ appear for the first time and should be close to the Hartree—Fock limit. All tensors up to the fourth rank have been included in this study. The isotropy and anisotropy of the α, β and γ tensors are, in atomic units. = 22.71, Δα = ?0.26, = 55.1, Δβ = ?183.7, = 12428, Δ1γ = 37895, Δ2γ = 25120 for BH and = 7.73, Δα = 0.39, = ?12.4, Δβ = ?11.7, = 344, Δ1γ = 1515, Δ2γ = 750 for CH+. |
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