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Accurate potential energy function and spectroscopic study of the X2Σ+, A2П and B2Σ+ states of the CP radical
刘玉芳, 贾毅
2011 (3):
33106-033106.
doi: 10.1088/1674-1056/20/3/033106
摘要
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This paper calculates the equilibrium internuclear separations, the harmonic frequencies and the potential energy curves of the X2Σ+, A2П and B2Σ+ states of the CP radical by the highly accurate valence internally contracted multireference configuration interaction method with correlation-consistent basis sets (aug-cc-pV6Z for C atom and aug-cc-pVQZ for P atom). The potential energy curves are all fitted with the analytic potential energy function by the least-square fitting. Employing the analytic potential energy function, we determine the spectroscopic constants (Be, αe and ωeχe) of these states. For the X2Σ+ state, the obtained values of De, Be, αe, ωeχe, Re and ωe are 5.4831 eV, 0.792119 cm-1, 0.005521 cm-1, 6.89653 cm-1, 0.15683 nm, 12535.11 cm-1, respectively. For the A2П state, the present values of De, Be, αe, ωeχe, Re and ωe are 4.586 eV, 0.703333 cm-1, 0.005458 cm-1, 6.03398 cm-1, 0.16613 nm, 1057.89 cm-1, respectively. For the B2Σ+ state, the present values of De, Be, αe, ωeχe, Re and ωe are 3.506 eV, 0.677561 cm-1, 0.00603298 cm-1, 5.68809 cm-1, 0.1696 nm, 822.554 cm-1, respectively. For these states, the vibrational states with the rotational quantum number J equals zero (J = 0) are studied by solving the radial nuclear Schr"odinger equation using the Numerov method. For each vibrational state, the vibrational level, the classical turning points, the rotational inertial and the centrifugal distortion constants are calculated. Comparison is made with recent theoretical and experimental results.
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