Elastic scattering of two H(2Sg) and N(4Su) atoms at low temperatures and accurate spectroscopic parameters of NH (X3Σ-) radical

• 来源期刊: 中国物理B(英文版)
• 关键词: atomic collision total elastic cross section shape resonance partial-wave cross section spectroscopic parameter
• 年，卷（期）: 2008,（6）
• 页码范围: 2090-2096
• 页数: 7页
• 语种: 英文

摘要

This paper reports that the interaction potential for the X3Σ- state of NH radical is constructed at the CCSD (T)/ cc-PV6Z level of theory. Using this potential, this paper calculates the spectroscopic parameters (De, Re, ωe, ωeXe, αe and Be) 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 Schrodinger 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 6.1×10-6a.u. Calculations have shown that the shape resonance comes from the p-wave contributions.