Elastic scattering of two H(2Sg) and N(4Su) atoms at low temperatures and accurate spectroscopic parameters of NH (X3$\varSigma^-) radical
Shi De-Heng(施德恒)a) b)†, Zhang Jin-Ping(张金平)a), Sun Jin-Feng(孙金锋)b),Zhu Zun-Lüe(朱遵略)b), Liu Yu-Fang(刘玉芳)b), and Yang Xiang-Dong(杨向东)c)
a College of Physics & Electronic Engineering, Xinyang Normal University, Xinyang 464000, China; b College of Physics & Information Engineering, Henan Normal University,Xinxiang 453007, China; c Institute of Atomic & Molecular Physics, Sichuan University, Chengdu 610065, China
Abstract This paper reports that the interaction potential for the X3$\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 $10-6a.u. Calculations have shown that the shape resonance comes from the p-wave contributions.
Received: 03 September 2007
Revised: 14 October 2007
Accepted manuscript online:
(Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions)
Fund: Project supported by the National
Natural Science Foundation of China (Grant No 10574039), Science
and Technology Innovation Talents in Universities of Henan Province
in China (Grant No 2008HASTIT008) and the Natural Science Foundation
of Education Burea
Cite this article:
Shi De-Heng(施德恒), Zhang Jin-Ping(张金平), Sun Jin-Feng(孙金锋), Zhu Zun-Lüe(朱遵略), Liu Yu-Fang(刘玉芳), and Yang Xiang-Dong(杨向东) Elastic scattering of two H(2Sg) and N(4Su) atoms at low temperatures and accurate spectroscopic parameters of NH (X3$\varSigma^-) radical 2008 Chin. Phys. B 17 2090
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