MRCI calculations of the low-lying electronic states of CuC

作者：Liu C^*; Zhang S D

来源：Russian Journal of Physical Chemistry, 2015, 89(6): 1047-1050.

DOI：10.1134/S0036024415060199

• CuC
• MRCI calculation
• potential energy curves
• vibrational levels
• spectroscopic constants

The four electronic states (I-2 (-) pound, I-2 , I-4 (-) pound, and I-4 ) of CuC corresponding to the lowest dissociation limits Cu((2) S (g) ) + C((3) P (g) ) are calculated by using multi-reference configuration interaction method with Davidson correction (MRCI + Q) approach in combination with the effective core potentials (ECPs) basis sets LANLTZ for the Cu atom and 6-311+g(d) basis sets for the C atom. The calculation covers the internuclear distance ranging from 0.04 to 0.54 nm, and the equilibrium bond length R (e) and the vertical excited energy T (e) are determined directly. The potential energy curves (PECs) show that the lowest two states are the I-4 (-) pound and I-2 , and I-4 (-) pound is the ground state where the I-2 state is higher than I-4 (-) pound about 0.28 eV. With the potentials, all of the vibrational levels and rotational constants are predicted by numerically solving the radial Schrobinger equation of nuclear motion. Then the spectroscopic data of omega(e), omega(e) x (e), B (e), and alpha(e) are obtained after data fitting which are compared with theoretical results currently available.

• 出版日期2015-6
• 单位曲阜师范大学