中国物理B ›› 2008, Vol. 17 ›› Issue (10): 3678-3686.doi: 10.1088/1674-1056/17/10/025

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Elastic collisions of sulfur and hydrogen in their ground states at low temperatures and spectroscopic parameters of SH(X2∏) radical

张金平1, 马 恒1, 孙金锋2, 刘玉芳2, 朱遵略2, 施德恒3, 杨向东4   

  1. (1)College of Physics & Electronic Engineering, Xinyang Normal University, Xinyang 464000, China; (2)College of Physics & Information Engineering, Henan Normal University, Xinxiang 453007, China; (3)College of Physics & Information Engineering, Henan Normal University, Xinxiang 453007, China;College of Physics & Electronic Engineering, Xinyang Normal University, Xinyang 464000, China; (4)Institute of Atomic & Molecular Physics, Sichuan University, Chengdu 610065, China
  • 收稿日期:2008-01-08 修回日期:2008-03-21 出版日期:2008-10-20 发布日期:2008-10-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos 60777012 and 10574039) and the Science $\&$ Technology Innovation Talents in Universities of Henan Province in China (Grant No 2008HASTIT0 08).

Elastic collisions of sulfur and hydrogen in their ground states at low temperatures and spectroscopic parameters of SH(X2$\varPi$) radical

Shi De-Heng(施德恒)a)b)†, Zhang Jin-Ping(张金平)b), Sun Jin-Feng(孙金锋)a), Liu Yu-Fang(刘玉芳)a), Zhu Zun-Lüe(朱遵略)a), Ma Heng(马恒)b), and Yang Xiang-Dong(杨向东)c)   

  1. a College of Physics & Information Engineering, Henan Normal University, Xinxiang 453007, China; b College of Physics & Electronic Engineering, Xinyang Normal University, Xinyang 464000, China; c Institute of Atomic & Molecular Physics, Sichuan University, Chengdu 610065, China
  • Received:2008-01-08 Revised:2008-03-21 Online:2008-10-20 Published:2008-10-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos 60777012 and 10574039) and the Science $\&$ Technology Innovation Talents in Universities of Henan Province in China (Grant No 2008HASTIT0 08).

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摘要： This paper constructs the interaction potential of the SH($X^{2}{\it \Pi})$ radical by using the coupled-cluster singles-doubles-approximate-triples theory combining the correlation-consistent quintuple basis set augmented with the diffuse functions, aug-cc-pV5Z, in the valence range. Employing the potential, it accurately determines the spectroscopic parameters. The present $D_{\e}$, $R_{\e}$, \textit{$\omega $}$_{\e}$, \textit{$\omega $}$_{\e}$\textit{$\chi $}$_{\e}$, \textit{$\alpha $}$_{\e}$ and $B_{\e}$ values are of 3.7767\,eV, 0.13424\,nm, 2699.846\,cm$^{ - 1}$, 47.7055\,cm$^{ - 1}$, 0.2639\,cm$^{ - 1}$ and 9.4414\,cm$^{ - 1}$, respectively, which are in excellent agreement with those obtained from the measurements. A total of 19 vibrational states has been found when $J$ = 0 by solving the radial Schr\"{o}dinger equation of nuclear motion. The complete vibrational levels, classical turning points, initial rotation and centrifugal distortion constants when $J$ = 0 are reported for the first time, which are in good accord with the experimental results. The total and various partial-wave cross sections are computed for the elastic collisions of sulfur and hydrogen in their ground states at low temperatures when two atoms approach each other along the SH($X^{2}{\it \Pi} )$ potential energy curve. Over the impact energy range from 1.0$\times $10$^{ - 11}$ to 1.0$\times $10$^{ - 4}$ a.u., eight shape resonances have been found in the total elastic cross sections. For each shape resonance, the resonant energy is accurately calculated. Careful investigations have pointed out that these resonances result from the $l$ = 0, 1, 2, 3, 4, 6, 7, 8 partial-wave contributions.

关键词: elastic collision, total cross section, partial-wave cross section, shape resonance

Abstract: This paper constructs the interaction potential of the SH($X^{2}\varPi)$ radical by using the coupled-cluster singles-doubles-approximate-triples theory combining the correlation-consistent quintuple basis set augmented with the diffuse functions, aug-cc-pV5Z, in the valence range. Employing the potential, it accurately determines the spectroscopic parameters. The present $D_{\rm e}$, $R_{\rm e}$,  $\omega_{\rm e}$, $\omega_{\rm e}\chi_{\rm e}$, $\alpha _{\rm e}$ and $B_{\rm e}$ values are of 3.7767 eV, 0.13424 nm, 2699.846 cm$^{ - 1}$, 47.7055 cm$^{ - 1}$, 0.2639 cm$^{ - 1}$ and 9.4414 cm$^{ - 1}$, respectively, which are in excellent agreement with those obtained from the measurements. A total of 19 vibrational states has been found when $J$ = 0 by solving the radial Schrödinger equation of nuclear motion. The complete vibrational levels, classical turning points, initial rotation and centrifugal distortion constants when $J$ = 0 are reported for the first time, which are in good accord with the experimental results. The total and various partial-wave cross sections are computed for the elastic collisions of sulfur and hydrogen in their ground states at low temperatures when two atoms approach each other along the SH($X^{2}\varPi)$ potential energy curve. Over the impact energy range from 1.0$\times $10$^{ - 11}$ to 1.0$\times $10$^{ - 4}$ a.u., eight shape resonances have been found in the total elastic cross sections. For each shape resonance, the resonant energy is accurately calculated. Careful investigations have pointed out that these resonances result from the $l$ = 0, 1, 2, 3, 4, 6, 7, 8 partial-wave contributions.

Key words: elastic collision, total cross section, partial-wave cross section, shape resonance

中图分类号:  (Scattering of atoms and molecules)

  • 34.50.-s
31.15.bw (Coupled-cluster theory) 33.15.Mt (Rotation, vibration, and vibration-rotation constants) 33.20.Tp (Vibrational analysis) 34.20.-b (Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions)