Tuning ab initio data to scattering length: the a (3)Sigma(+) state of KRb.
Interaction energies for the lowest triplet state a (3)Sigma(+) of KRb are calculated using high level ab initio methods. The interaction energies are then morphed so that the resulting potential energy curve yields 32 bound states and the correct scattering length for (40)K(87)Rb. Calculated vibrational spacings are shown to be in very good agreement with the available experimental Fourier transform and photoassociation vibrational data, but a different numbering scheme has to be used for the experimental vibrational assignment.
Soldán
Pavel
P
Department of Chemical Physics and Optics, Faculty of Mathematics and Physics, Charles University in Prague, Ke Karlovu 3, 12116 Prague 2, Czech Republic. pavel.soldan@mff.cuni.cz
Spirko
Vladimír
V
D003080:Cold Temperature; D005583:Fourier Analysis; D008027:Light; D008956:Models, Chemical; D011188:Potassium / Q000737:chemistry*; D011197:Potassium Radioisotopes / Q000737:chemistry; D012413:Rubidium / Q000737:chemistry*; D012414:Rubidium Radioisotopes / Q000737:chemistry; D012542:Scattering, Radiation; D013816:Thermodynamics; D014732:Vibration
D011197:Potassium Radioisotopes; D012414:Rubidium Radioisotopes; D012413:Rubidium; D011188:Potassium