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中国物理学会期刊

用能量自洽法研究异核双原子分子的势能曲线

CSTR: 32037.14.aps.52.307

Studies on the potential energy curves of heteronuclear diatomic molecules using energy consistent method

CSTR: 32037.14.aps.52.307
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  • 用研究双原子分子解析势能函数的新方法——ECM方法进一步研究了一些异核双原子分子的电子基态和激发态:CIF分子的A3Π1和B0+(3Π)态,CH分子的X2Π态,BH分子的X1Σ+态,XeO分子的d1Σ+态,LaF分子的X1Σ+态,Li7D分子的X1Σ+态,NaRb分子的X1Σ+态,KRb分子的(2)3Σ+和21Π态等.获得的势能曲线表明,ECM势能很好地符合Rydberg-Klein-Rees(RKR)值,得到了比Morse势,huxley-Murrell-Sorbie(HMS)势更令人满意的结果.而且在分子渐近区和分子离解区域,ECM方法还能得到RKR可能缺乏的可靠物理数据.

     

    The potential energy curves of some heteronuclear diatomic molecules are studies using the energy consistent method (ECM) for the electronic states of Clf-A3Π1, ClF-B0+(3Π),CH-X2Π,BH-X1Σ+,XeO-d1Σ+,LaF-X1Σ+,Li7D-X1Σ+,NaRb-X1Σ+,KRb-(2)3Σ+ and KRb-21Π. The results show that the ECM potentials are in excellent agreement with the known Rydberg-Klein-Ress(RKR) data, and are superior to the frequently used Morse potential and Huxley-Murrell-Sorbie(HMS) potential. The EGM potential can give reliable potential data at the molecular asymptote and the dissociation region where the RKR results may not be available.

     

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