中国物理B ›› 2008, Vol. 17 ›› Issue (6): 2090-2096.doi: 10.1088/1674-1056/17/6/025

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Elastic scattering of two H(2Sg) and N(4Su) atoms at low temperatures and accurate spectroscopic parameters of NH (X3∑-) radical

张金平1, 施德恒2, 孙金锋3, 朱遵略3, 刘玉芳3, 杨向东4   

  1. (1)College of Physics & Electronic Engineering, Xinyang Normal University, Xinyang 464000, China; (2)College of Physics & Electronic Engineering, Xinyang Normal University, Xinyang 464000, China;College of Physics & Information Engineering, Henan Normal University,Xinxiang 453007, China; (3)College of Physics & Information Engineering, Henan Normal University,Xinxiang 453007, China; (4)Institute of Atomic & Molecular Physics, Sichuan University, Chengdu 610065, China
  • 收稿日期:2007-09-03 修回日期:2007-10-14 出版日期:2008-06-20 发布日期:2008-06-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No 10574039), Science and Technology Innovation Talents in Universities of Henan Province in China (Grant No 2008HASTIT008) and the Natural Science Foundation of Education Burea

Elastic scattering of two H(2Sg) and N(4Su) atoms at low temperatures and accurate spectroscopic parameters of NH (X3$\varSigma^-) radical

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

  1. a College of Physics & Electronic Engineering, Xinyang Normal University, Xinyang 464000, China; b College of Physics & Information Engineering, Henan Normal University,Xinxiang 453007, China; c Institute of Atomic & Molecular Physics, Sichuan University, Chengdu 610065, China
  • Received:2007-09-03 Revised:2007-10-14 Online:2008-06-20 Published:2008-06-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No 10574039), Science and Technology Innovation Talents in Universities of Henan Province in China (Grant No 2008HASTIT008) and the Natural Science Foundation of Education Burea

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摘要： This paper reports that the interaction potential for the X3\Si- state of NH radical is constructed at the CCSD(T)/ cc-PV6Z level of theory. Using this potential, this paper calculates the spectroscopic parameters ($D_{\e}$, $R_{\e}$, \textit{$\omega $}$_{\e}$, \textit{$\omega $}$_{\e}$\textit{$\chi $}$_{\e}$, \textit{$\alpha $}$_{\e}$ and $B_{\e})$ and their values are of 3.578\,eV, 0.10368\,nm, 3286.833\,cm-1, 78.433\,cm-1, 0.6469\,cm-1 and 16.6735\,cm-1, respectively, which are in excellent agreement with the experiments. Then the total of 14 vibrational states has been found when $J$=0 by solving the radial Schr\"{o}dinger equation of nuclear motion. For each vibrational state, the vibrational manifolds are reported for the first time. And last, the total cross sections, s-wave, p-wave and d-wave cross sections are computed for the elastic collisions between two ground-state atoms (hydrogen and nitrogen) at low temperatures. It finds that the total elastic cross sections are dominated by s-wave scattering when the collision energy is below 10-6a.u. The pronounced shape resonance is found at energy of 6.1$\times $10-6a.u. Calculations have shown that the shape resonance comes from the p-wave contributions.

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

Abstract: This paper reports that the interaction potential for the X3$\varSigma^-$ state of NH radical is constructed at the CCSD(T)/ cc-PV6Z level of theory. Using this potential, this paper calculates the spectroscopic parameters ($D_{\rm e}$, $R_{\rm e}$, $\omega_{\rm e}$, $\omega_{\rm e}\chi_{\rm e}$, $\alpha_{\rm e}$ and $B_{\rm e})$ and their values are of 3.578 eV, 0.10368 nm, 3286.833 cm-1, 78.433 cm-1, 0.6469 cm-1 and 16.6735 cm-1, respectively, which are in excellent agreement with the experiments. Then the total of 14 vibrational states has been found when $J$=0 by solving the radial Schrödinger equation of nuclear motion. For each vibrational state, the vibrational manifolds are reported for the first time. And last, the total cross sections, s-wave, p-wave and d-wave cross sections are computed for the elastic collisions between two ground-state atoms (hydrogen and nitrogen) at low temperatures. It finds that the total elastic cross sections are dominated by s-wave scattering when the collision energy is below 10-6a.u. The pronounced shape resonance is found at energy of 6.1$\times $10-6a.u. Calculations have shown that the shape resonance comes from the p-wave contributions.

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

中图分类号:  (Elastic scattering)

  • 34.80.Bm
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)