Multireference configuration interaction potential curve and analytical potential energy function of the ground and low-lying excited states of CdSe |
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| Authors: | Gao Feng Yang Chuan-Lu Hu Zhen-Yan and Wang Mei-Shan |
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| Affiliation: | Department of Physics, Ludong University, Yantai 264025, China |
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| Abstract: | The potential energy curves (PECs) of the ground state ($^{3}\Pi )$
and three low-lying excited states ($^{1}\Sigma $, $^{3}\Sigma $,$^{
1}\Pi )$ of CdSe dimer have been studied by employing
quasirelativistic effective core potentials on the basis of the
complete active space self-consistent field method followed by
multireference configuration interaction calculation. The four PECs
are fitted to analytical potential energy functions using the
Murrel--Sorbie potential function. Based on the PECs, the vibrational
levels of the four states are determined by solving the
Schr\"{o}dinger equation of nuclear motion, and corresponding
spectroscopic constants are accurately calculated. The equilibrium
positions as well as the spectroscopic constants and the vibrational
levels are reported. By our analysis, the $^{3}\Pi $ state, of which
the dissociation asymptote is Cd($^{1}$S) + Se($^{3}$P), is
identified as a ground state of CdSe dimer, and the corresponding
dissociation energy is estimated to be 0.39\,eV. However, the first
excited state is only 1132.49\,cm$^{ - 1}$ above the ground state and
the $^{3}\Sigma $ state is the highest in the four calculated states. |
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| Keywords: | potential energy curve multireference configuration interaction spectroscopic constants vibrational levels |
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