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An accurate semiempirical potential energy curve for thea3Σ+-state of KRb

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Toennies,  Jan Peter
Emeritus Group Molecular Interactions, Max Planck Institute for Dynamics and Self-Organization, Max Planck Society;

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Citation

Schwarzer, M., & Toennies, J. P. (2020). An accurate semiempirical potential energy curve for thea3Σ+-state of KRb. The Journal of Chemical Physics, 153: 114303. doi:10.1063/5.0019223.


Cite as: http://hdl.handle.net/21.11116/0000-0007-4FEE-6
Abstract
A semiempirical potential energy curve for the a3Σ+-state of the KRb molecule with only five parameters is reported. The potential is continuous over the entire range of internuclear distances and has the correct long-range attractive dispersion potential from established theory. The potential provides an equally good fit of the laser induced fluorescence Fourier transform spectroscopic data of Pashov et al. [Phys. Rev. A 76, 022511 (2007)] as their multi-parameter potential. The new potential is supported by the good agreement of the well parameters De, Re and the harmonic vibrational constant ωe with combining-rule estimates. The scattering lengths for all six isotopologues are also in excellent agreement with experiment with a 0.2% adjustment within theoretical uncertainty of the leading dispersion coefficient C6. An analysis of the harmonic vibrational constant ωe and the constant ωexe of the potential of Pashov et al. reveals a significant difference to the present potential which turned out to be due to an oscillatory deviation in their potential in the vicinity of the potential minimum. The new potential is, thus, the best available because its simplicity is ideal for further applications.