用能量自洽法研究异核双原子分子的势能曲线

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. 关键词： 能量自洽 双原子分子 势能函数 电子态

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

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.