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Elastic scattering of two H（^2Sg） and N（^4Su） atoms at low temperatures and accurate spectroscopic parameters of NH （X^3∑^-） radical

ISSN号：1674-1056
期刊名称：《中国物理B：英文版》
时间：0
分类：O57[理学—粒子物理与原子核物理;理学—物理] O43[机械工程—光学工程;理学—光学;理学—物理]
作者机构：[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]Institute of Atomic & Molecular Physics, Sichuan University, Chengdu 610065, China
相关基金：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 Bureau of Henan Province, China （Grant No 2007140015）. We heartily thank Professor Zhu Zheng-He, of Sichuan University, for helpful discussion about the arithmetic of vibrational manifolds during the planning stages of this work.

作者：施德恒[1,2], 张金平[1], 孙金锋[2], 朱遵略[2], 刘玉芳[2], 杨向东[3]

关键词：原子碰撞, 整体弹性交叉断面, 形状反应, 弹性散射, 分光镜谱, atomic collision, total elastic cross section, shape resonance, partial-wave cross section, spectroscopic parameter

中文摘要：

This paper reports that the interaction potential for the X 3 Σ 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 , ω e , ω e χ e , α 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 Schro¨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 6 a.u. The pronounced shape resonance is found at energy of 6.1×10 6 a.u. Calculations have shown that the shape resonance comes from the p-wave contributions.

英文摘要：

This paper reports that the interaction potential for the X3Z- 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, ωeχe, αe and Be） and their values are of 3.578eV, 0.10368nm, 3286.833cm^-1, 78.433cm^-1, 0.6469cm^-1 and 16.6735cm^-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.

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