Low-lying electronic states of CuN calculated by MRCI method |
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| Affiliation: | Shandong Provincial Key Laboratory of Laser Polarization and Information Technology, Department of Physics, Qufu Normal University, Qufu 273165, China |
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| Abstract: | The high accuracy ab initio calculation method of multi-reference configuration interaction (MRCI) is used to compute the low-lying eight electronic states of CuN. The potential energy curves (PECs) of the X3Σ-, 13Π, 23Σ-, 13Δ, 11Δ, 11Σ-, 11Π, and 5Σ- in a range of R=0.1 nm-0.5 nm are obtained and they are goodly asymptotes to the Cu(2Sg )+N(4Su) and Cu(2Sg)+N(2Du) dissociation limits. All the possible vibrational levels, rotational constants, and spectral constants for the six bound states of X3Σ-, 13Π, 23Σ-, 11Δ, 11Σ-, and 11Π are obtained by solving the radial Schrödinger equation of nuclear motion with Le Roy provided Level8.0 program. Also the transition dipole moments from the ground state X3Σ- to the excited states 13Π and 23Σ- are calculated and the result indicates that the 23Σ--X3Σ - transition has much higher transition dipole moment than the 13Π-X3Σ- transition even though the 13Π state is much lower in energy than the 23Σ- state. |
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| Keywords: | CuN electronic excited states MRCI calculation potential energy curves vibrational levels spectroscopic constants transition dipole moment |
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