Rovibrational energies of B2H2 (X3Sigmag-) from an explicitly correlated potential energy surface

Abstract : The six-dimensional potential energy surface of the X3Sigmag- electronic ground state of B2H2 was determined using spin-unrestricted explicitly correlated coupled cluster methodology. The analytic representation of this surface was used to compute the rovibrational energies of this boron hydride dimer. For the 11B2H2 species, the antisymmetric B-H stretching frequency is computed at 2693.2 cm-1 and an isotopic shift of +10.7 cm-1 is deduced for 10B2H2. Comparisons with the electronic ground state of diatomic fragments B2 and BH are discussed. The J = 1 <- 0 rotational transition is calculated at 50511.5 MHz for 11B2H2 and at 53551.0 MHz for 10B2H2. Spectroscopic constants of the deuterated isotopologues are reported.
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Submitted on : Sunday, October 13, 2013 - 3:16:38 PM
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V. Brites, Céline Léonard. Rovibrational energies of B2H2 (X3Sigmag-) from an explicitly correlated potential energy surface. Computational and Theoretical Chemistry, Elsevier, 2013, 1025 (XX), pp.24-29. ⟨10.1016/j.comptc.2013.09.027⟩. ⟨hal-00872470⟩

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