The lowest singlet-triplet excitation energy of BN: a converged coupled cluster perspective

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dc.creatorKarton, Amir
dc.creatorMartin, Jan M. L.
dc.date2006-08-15
dc.date.accessioned2026-07-07T07:25:48Z
dc.date.available2026-07-07T07:25:48Z
dc.descriptionThe notoriously small $X ^3Π-a ^1Σ^+$ excitation energy of the BN diatomic has been calculated using high-order coupled cluster methods. Convergence has been established in both the 1-particle basis set and the coupled cluster expansion. Explicit inclusion of connected quadruple excitations $\hat{T}_4$ is required for even semiquantitative agreement with the limit value, while connected quintuple excitations $\hat{T}_5$ still have an effect of about 60 cm$^{-1}$. Still higher excitations only account for about 10 cm$^{-1}$. Inclusion of inner-shell correlation further reduces $T_e$ by about 60 cm$^{-1}$ at the CCSDT, and 85 cm$^{-1}$ at the CCSDTQ level. Our best estimate, $T_e$=183$\pm$40 cm$^{-1}$, is in excellent agreement with earlier calculations and experiment, albeit with a smaller (and conservative) uncertainty. The dissociation energy of BN($X ^3Π$) is $D_e$=105.74$\pm$0.16 kcal/mol and $D_0$=103.57$\pm$0.16 kcal/mol.
dc.descriptionJ. Chem. Phys., in press
dc.identifierhttps://arxiv.org/abs/physics/0608154
dc.identifierhttp://arxiv.org/abs/physics/0608154
dc.identifierJ. Chem. Phys. 125, 144313 (2006)
dc.identifierdoi:10.1063/1.2352752
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/116848
dc.subjectChemical Physics
dc.subjectComputational Physics
dc.titleThe lowest singlet-triplet excitation energy of BN: a converged coupled cluster perspective
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