Abstract:The PD(X3Σ−) interaction potential is constructed using the CCSD(T) theory and the basis set, aug-cc-pV5Z. Using this potential, the spectroscopic parameters are accurately determined. The present Do, De, Re, ωe, ωeχe, αe, and Be are of 3.056 99 eV, 3.161 75 eV, 0.142 39 nm, 1701.558 cm−1, 23.6583 cm−1, 0.085 99 cm−1, and 4.3963 cm−1, respectively, which almost perfectly conform with the measurements. A total of 26 vibrational states is predicted when J = 0 by solving the radial Schrödinger equation of nucle… Show more
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