中国物理B ›› 2007, Vol. 16 ›› Issue (12): 3668-3674.doi: 10.1088/1009-1963/16/12/019

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Multireference configuration interaction potential curve and analytical potential energy function of the ground and low-lying excited states of CdSe

高 峰, 杨传路, 胡振彦, 王美山   

  1. Department of Physics, Ludong University, Yantai 264025, China
  • 出版日期:2007-12-20 发布日期:2007-12-20
  • 基金资助:
    Project supported by the national Natural Science Foundation of China (Grant No 10674114).

Multireference configuration interaction potential curve and analytical potential energy function of the ground and low-lying excited states of CdSe

Gao Feng(高峰),Yang Chuan-Lu (杨传路)†, Hu Zhen-Yan(胡振彦), and Wang Mei-Shan(王美山)   

  1. Department of Physics, Ludong University, Yantai 264025, China
  • Online:2007-12-20 Published:2007-12-20
  • Supported by:
    Project supported by the national Natural Science Foundation of China (Grant No 10674114).

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摘要： 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.

关键词: potential energy curve, multireference configuration interaction, spectroscopic constants, vibrational levels

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?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.

Key words: potential energy curve, multireference configuration interaction, spectroscopic constants, vibrational levels

中图分类号:  (Self-consistent-field methods)

  • 31.15.xr
31.15.ve (Electron correlation calculations for atoms and ions: ground state) 31.50.-x (Potential energy surfaces) 33.15.Fm (Bond strengths, dissociation energies) 33.15.Mt (Rotation, vibration, and vibration-rotation constants) 33.20.Tp (Vibrational analysis)