The potential energy curve of the CD（X2∏） radical is obtained using the coupled-cluster singles-doublesapproximate-triples [CCSD（T）] theory in combination with the correlation-consistent quintuple basis set augmented with diffuse functions, aug-cc-pV5Z. The potential energy curve is fitted to the Murrell-Sorbie function, which is used to determine the spectroscopic parameters. The obtained Do, De, Re, ωe, ωeXe, αe and Be values are 3.4971 eV, 3.6261 eV, 0.11197 nm, 2097.661 cm^-1, 34.6963 cm^-1, 0.2083 cm^-1 and 7.7962 cm^-1, respectively, which conform almost perfectly to the available measurements. With the potential obtained at the UCCSD（T）/aug-cc-pV5Z level of theory, a total of 24 vibrational states have been predicted for the first time when J = 0 by solving the radial Schrodinger equation of nuclear motion. The complete vibrational levels, the classical turning points, the inertial rotation constants and centrifugal distortion constants are reproduced from the CD（X2∏） potential when J = 0, and are in excellent agreement with the available measurements. The total and the various partial-wave cross sections are calculated for the elastic collisions between the ground-state C and D atoms at energies from 1.0×10^-11 to 1.0 × 10^-4 a.u. when the two atoms approach each other along the CD（X2∏） potential energy curve. Only one shape resonance is found in the total elastic cross sections, and the resonant energy is 8.36×10^-6 a.u. The results show that the shape of the total elastic cross section is mainly dominated by the s partial wave at very low temperatures. Because of the weak shape resonances coming from higher partial waves, most of them are passed into oblivion by the strong total elastic cross sections.
Equilibrium internuclear separations, harmonic frequencies and potential energy curves （PECs） of HCI（X1∑＋） molecule are investigated by using the highly accurate valence internally contracted multireference configuration interaction （MRCI） approach in combination with a series of correlation-consistent basis sets in the valence range. The PECs are all fitted to the Murrell-Sorbie function, and they are used to accurately derive the spectroscopic parameters （De, Do, ωeXe, αe and Be） Compared with the available measurements, the PEC obtained at the basis set, aug-cc-pV5Z, is selected to investigate the vibrational manifolds. The constants Do, De, Re, We, ωeXe, Ore and Be at this basis set are 4.4006 eV, 4.5845 eV, 0.12757 rim, 2993.33 cm^-1, 52.6273 cm^-1, 0.2981 cm^-1 and 10.5841 cm^-1, respectively, which almost perfectly conform to the available experimental results. With the potential determined at the MRCI/aug-cc-pV5Z level of theory, by numerically solving the radial Schrodinger equation of nuclear motion in the adiabatic approximation, a total of 21 vibrational levels are predicted. Complete vibrational levels, classical turning points, inertial rotation and centrifugal distortion constants are reproduced, which are in excellent agreement with the available Rydberg-Klein-Rees data. Most of these theoretical vibrational manifolds are reported for the first time to the best of our knowledge.
