原子与分子物理学报, 2004, 21 (2): 255, 网络出版: 2006-06-11
用ECM方法研究N2分子部分激发态的势能函数
Studies on the potential curves of some excited states of nitrogen molecule N2 using energy consistent method
势能函数 ECM方法 N2分子 激发态 Potential energy function Eergy consistent method （ECM） Nitrogen molecule Excited states
摘要
本文用研究势能函数的新方法一能量自洽法(energy-consistent-method，ECM)研究了N2分子激发态A3∑u+态，B3Ⅱg态，B′3∑u-态和W3△u态的势能，并与曾经常使用的MorSe势，Huxley-Murrell-Sorbie(HMS)势和基于实验的Rydberg-Klein-Rees(RKR)数据进行了比较。结果表明，新的ECM势能不仅能与基于实验的RKR数据相符合，而且还能得到实验方法难以得到，但在许多研究中又非常重要的渐近区和离解区的势能数据，而在这些区域，过去常用的Morse势和HMS势函数均难以得到正确的势能。因此，ECM势比Morse势和HMS势更加优秀。
Abstract
Potential energy curves of some excited states of nitrogen molecule N_2 have been studied using energy consistent method (ECM). The results of the excited electronic states, A()3∑~+_u,B()3∏_g,B′3∑~-_u and W3Δ_u, show that the ECM potential is superior to other analytical potential such as Morse and Huxley-Murrell-Sorbie (HMS) potentials in full potential region. The ECM potential has excellent agreement with the experimental based Rydberg-Klein-Rees (RKR) data, and can give reliable potential values in molecular asymptotic and dissociation region where RKR data may not be available.
刘国跃, 孙卫国, 冯灏, 尹辉. 用ECM方法研究N2分子部分激发态的势能函数[J]. 原子与分子物理学报, 2004, 21(2): 255. 刘国跃, 孙卫国, 冯灏, 尹辉. Studies on the potential curves of some excited states of nitrogen molecule N2 using energy consistent method[J]. Journal of Atomic and Molecular Physics, 2004, 21(2): 255.
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