| NS,CS~-,SO~+的基态(Х~2Ⅱ)势能函数与光谱数据研究 |
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| 引用本文： | 刘长欣,郭海鸥,吴旌贺.NS,CS~-,SO~+的基态(Х~2Ⅱ)势能函数与光谱数据研究[J].湖南师范大学自然科学学报,2012(3):25-29. |
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| 作者姓名： | 刘长欣 郭海鸥 吴旌贺 |
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| 作者单位： | 河南教育学院物理系;河南教育学院学报编辑部 |
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| 基金项目： | 国家自然科学基金资助项目(11102060) |
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| 摘 要： | 采用Gaussian 09程序包中的几种方法分别优化计算NS,CS-,SO+的基态(X2Ⅱ)结构,筛选出B3LYP方法作单点能扫描.基于最小二乘法拟合出NS,CS-,SO+基态(X2Ⅱ)的Murell-Sorbie势能函数,首次计算了NS,CS-,SO+基态(X2Π)的力常数(f2,f3,f4),得到了更精确的光谱常数(Be,αe,ωe,ωeχe).
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| 关 键 词： | NS CS- SO+ 势能函数 光谱常数 |
Study on Potential Energy Functions and Spectrum Constants of NS,CS~-,SO~+ for the Ground State(Х~2Ⅱ) |
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| LIU Chang-xin,GUO Hai-ou,WU Jing-he.Study on Potential Energy Functions and Spectrum Constants of NS,CS~-,SO~+ for the Ground State(Х~2Ⅱ)[J].Journal of Natural Science of Hunan Normal University,2012(3):25-29. |
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| Authors: | LIU Chang-xin GUO Hai-ou WU Jing-he |
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| Institution: | 1(1.Physics Department,Henan Institute of Education,Zhengzhou 450046,China; 2.Editorial Department of Journal,Henan Institute of Education,Zhengzhou 450046,China) |
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| Abstract: | Some methods have been used to optimize the possible ground state structures of NS,CS-,SO+ molecule(molecule ion)by using Gaussian 09.The B3LYP is selected to carry out single-point energy scan,and fit Murell-Sorbie potential energy functions of NS,CS-,SO+ molecule(molecule ion)ground state by using the least squares method.In this work,force constants(f2,f3,f4) of NS,CS-,SO+ molecule(molecule ion) for ground state are shown for the first time and more accurate spectral parameters(Be,αe,ωe,ωeχe) are obtained. |
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| Keywords: | NS CS- SO+ potential energy function spectral parameters |
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