中国物理B ›› 2011, Vol. 20 ›› Issue (3): 33106-033106.doi: 10.1088/1674-1056/20/3/033106

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Accurate potential energy function and spectroscopic study of the X2Σ+, A2П and B2Σ+ states of the CP radical

刘玉芳, 贾毅   

  1. College of Physics & Information Engineering, Henan Normal University, Xinxiang 453007, China
  • 收稿日期:2010-06-30 修回日期:2010-09-18 出版日期:2011-03-15 发布日期:2011-03-15
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 10874064) and the Program for Science &

Accurate potential energy function and spectroscopic study of the X$^2\Sigma^+$, A$^2\Pi$ and B$^2\Sigma^+$ states of the CP radical

Liu Yu-Fang(刘玉芳)† and Jia Yi(贾毅)   

  1. College of Physics & Information Engineering, Henan Normal University, Xinxiang 453007, China
  • Received:2010-06-30 Revised:2010-09-18 Online:2011-03-15 Published:2011-03-15
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 10874064) and the Program for Science & Technology Innovation Talents in Universities of Henan Province in China (Grant No. 2008HASTIT008).

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摘要： This paper calculates the equilibrium internuclear separations, the harmonic frequencies and the potential energy curves of the X2Σ+, A2П and B2Σ+ states of the CP radical by the highly accurate valence internally contracted multireference configuration interaction method with correlation-consistent basis sets (aug-cc-pV6Z for C atom and aug-cc-pVQZ for P atom). The potential energy curves are all fitted with the analytic potential energy function by the least-square fitting. Employing the analytic potential energy function, we determine the spectroscopic constants (Be, αe and ωeχe) of these states. For the X2Σ+ state, the obtained values of De, Be, αe, ωeχe, Re and ωe are 5.4831 eV, 0.792119 cm-1, 0.005521 cm-1, 6.89653 cm-1, 0.15683 nm, 12535.11 cm-1, respectively. For the A2П state, the present values of De, Be, αe, ωeχe, Re and ωe are 4.586 eV, 0.703333 cm-1, 0.005458 cm-1, 6.03398 cm-1, 0.16613 nm, 1057.89 cm-1, respectively. For the B2Σ+ state, the present values of De, Be, αe, ωeχe, Re and ωe are 3.506 eV, 0.677561 cm-1, 0.00603298 cm-1, 5.68809 cm-1, 0.1696 nm, 822.554 cm-1, respectively. For these states, the vibrational states with the rotational quantum number J equals zero (J = 0) are studied by solving the radial nuclear Schr"odinger equation using the Numerov method. For each vibrational state, the vibrational level, the classical turning points, the rotational inertial and the centrifugal distortion constants are calculated. Comparison is made with recent theoretical and experimental results.

关键词: multi-reference configuration interaction, potential energy curve, molecular constant, spectroscopic parameter

Abstract: This paper calculates the equilibrium internuclear separations, the harmonic frequencies and the potential energy curves of the X$^{2}\Sigma ^{ + }$, A$^{2}\Pi$ and B$^{2}\Sigma ^{ + }$ states of the CP radical by  the highly accurate valence internally contracted multireference configuration interaction method with correlation-consistent basis sets (aug-cc-pV6Z for C atom and aug-cc-pVQZ for P atom). The potential energy curves are all  fitted with the analytic potential energy function by the least-square fitting. Employing the analytic potential energy function, we determine the spectroscopic constants ($B_{\rm e}$, $\alpha_{\rm e}$ and $\omega_{\rm e}\chi  _{\rm e})$ of these states. For the X$^{2}\Sigma ^{ + }$ state, the obtained values of $D_{\rm e}$, ${B}_{\rm e}$, $\alpha_{\rm e}$, $\omega _{\rm e}\chi _{\rm e}$, $R_{\rm e}$ and $\omega _{\rm e}$ are 5.4831 eV, 0.792119 cm$^{-1}$, 0.005521 cm$^{ - 1}$, 6.89653 cm$^{ - 1}$, 0.15683 nm, 12535.11 cm$^{ - 1}$, respectively. For the A$^{2}\Pi$ state, the present values of $D_{\rm e}$, ${B}_{\rm e}$, $\alpha_{\rm e}$, $\omega _{\rm e}\chi  _{\rm e}$, $R_{\rm e}$ and $\omega _{\rm e}$ are 4.586 eV, 0.703333 cm$^{ - 1}$, 0.005458 cm$^{ - 1}$, 6.03398 cm$^{ - 1}$, 0.16613 nm, 1057.89 cm$^{ - 1}$, respectively. For the B$^{2}\Sigma ^{ + }$ state, the present values  of $D_{\rm e}$, ${B}_{\rm e}$, $\alpha_{\rm e}$, $\omega _{\rm e}\chi _{\rm e}$, $R_{\rm e}$ and $\omega _{\rm e}$ are 3.506 eV, 0.677561 cm$^{ - 1}$, 0.00603298 cm$^{ - 1}$, 5.68809 cm$^{ - 1}$, 0.1696 nm, 822.554 cm$^{ -  1}$, respectively. For these states, the vibrational states with the rotational quantum number $J$ equals zero ($J = 0$) are studied by solving the radial nuclear Schrödinger equation using the Numerov method. For each  vibrational state, the vibrational level, the classical turning points, the rotational inertial and the centrifugal distortion constants are calculated. Comparison is made with recent theoretical and experimental  results.

Key words: multi-reference configuration interaction, potential energy curve, molecular constant, spectroscopic parameter

中图分类号:  (Potential energy surfaces)

  • 31.50.-x
34.20.-b (Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions) 33.15.Mt (Rotation, vibration, and vibration-rotation constants)