中国物理B ›› 2010, Vol. 19 ›› Issue (1): 13501-013501.doi: 10.1088/1674-1056/19/1/013501

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Elastic scattering of two ground-state N atoms

张小妞, 施德恒, 孙金锋, 朱遵略   

  1. College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, China
  • 收稿日期:2009-06-04 修回日期:2009-06-23 出版日期:2010-01-15 发布日期:2010-01-15
  • 基金资助:
    Project supported by the Program for Science and Technology Innovation Talents in Universities of Henan Province, China (Grant No. 2008HASTIT008), and the National Natural Science Foundation of China (Grant Nos. 60777012 and 10874064).

Elastic scattering of two ground-state N atoms

Zhang Xiao-Niu(张小妞), Shi De-Heng(施德恒)†, Sun Jin-Feng(孙金锋), and Zhu Zun-Lue(朱遵略)   

  1. College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, China
  • Received:2009-06-04 Revised:2009-06-23 Online:2010-01-15 Published:2010-01-15
  • Supported by:
    Project supported by the Program for Science and Technology Innovation Talents in Universities of Henan Province, China (Grant No. 2008HASTIT008), and the National Natural Science Foundation of China (Grant Nos. 60777012 and 10874064).

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摘要： An interaction potential for an N2(X1σg+) molecule is constructed by using the highly accurate valence internally contracted multireference configuration interaction method and the largest basis set, aug-cc-pV6Z, in the valence range. The potential is used to investigate the elastic scattering of two N atoms at energies from 1.0× 10-11 to 1.0× 10-4 a.u. The derived total elastic cross sections are very large and almost constant at ultralow temperatures, and the shape of total elastic cross section curve is mainly dominated by the s-partial wave at very low collision energies. Three shape resonances are found in the total elastic cross sections. Concretely, the first one is very sharp and strong. It results from the g-partial-wave contribution and the resonant energy is 3.645× 10-6 a.u. The second one is contributed by the h-partial wave and the resonant energy is 1.752× 10-5 a.u. This resonance is broadened by those from the d- and f-partial waves. The third one comes from the l = 6 partial wave contribution and the resonant energy is 3.522× 10-5 a.u. This resonance is broadened by those from the g- and h-partial waves. The N2(X1σg+) molecular parameters, which are determined at the current theoretical level, achieve very high accuracy due to the employment of the largest correlation-consistent basis set in the valence range.

Abstract: An interaction potential for an N2(X1$\sigma_{\rm g}^+$) molecule is constructed by using the highly accurate valence internally contracted multireference configuration interaction method and the largest basis set, aug-cc-pV6Z, in the valence range. The potential is used to investigate the elastic scattering of two N atoms at energies from 1.0× 10-11 to 1.0× 10-4 a.u. The derived total elastic cross sections are very large and almost constant at ultralow temperatures, and the shape of total elastic cross section curve is mainly dominated by the s-partial wave at very low collision energies. Three shape resonances are found in the total elastic cross sections. Concretely, the first one is very sharp and strong. It results from the g-partial-wave contribution and the resonant energy is 3.645× 10-6 a.u. The second one is contributed by the h-partial wave and the resonant energy is 1.752× 10-5 a.u. This resonance is broadened by those from the d- and f-partial waves. The third one comes from the l = 6 partial wave contribution and the resonant energy is 3.522× 10-5 a.u. This resonance is broadened by those from the g- and h-partial waves. The N2(X1$\sigma_{\rm g}^+$) molecular parameters, which are determined at the current theoretical level, achieve very high accuracy due to the employment of the largest correlation-consistent basis set in the valence range.

Key words: elastic scattering, total cross section, shape resonance, molecular parameter

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

  • 34.50.-s
31.15.vn (Electron correlation calculations for diatomic molecules) 33.15.Mt (Rotation, vibration, and vibration-rotation constants) 33.20.Tp (Vibrational analysis)