| 非线型三原子分子势能面的Lie代数方法 |
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| 引用本文： | 丁世良,冯东太,郑雨军. 非线型三原子分子势能面的Lie代数方法[J]. 原子核物理评论, 2002, 19(2): 103-106. DOI: 10.11804/NuclPhysRev.19.02.103 |
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| 作者姓名： | 丁世良 冯东太 郑雨军 |
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| 作者单位： | 山东大学理论化学研究所; 山东济南; |
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| 基金项目： | 国家自然科学基金资助项目(19664033, 29773027); 吉林大学理论和计算化学国家重点实验室基金资助项目(9801); 山东省自然科学基金资助项目(Y96B03022) |
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| 摘 要： | 利用Lie代数方法得到三原子分子的代数Hamiltonian ,通过对光谱数据的拟合确定其展开系数 ,再用相干态得到代数Hamiltonian的经典极限 ,从而得到三原子分子的势能面 .以H2 O分子为例进行了计算 ,其理论值与实验结果一致. The algebraic Hamiltonian for a triatomic molecule can be obtained by using dynamical Lie algebra method (the expansion coefficients are obtained by fitting spectroscopic data). Triatomic molecular potential energy surface (PES) is obtained by using coherent state to take the classical limits of algebraic Hamiltonian. This PES is applied to H 2O molecule, and the deduced force constant is in good agreement with the experimental data.
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| 关 键 词： | 三原子分子 势能面（PES） 高激发振动态 Lie代数 |
| 文章编号： | 1007-4627(2002)02-0103-04 |
| 收稿时间： | 1900-01-01 |
| 修稿时间： | 2002-04-10 |
Dynamical Lie Algebra Method for Nonlinear Triatomic Molecule Potential Energy Surface |
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| DING Shi-liang,FENG Dong-tai,ZHEN Yu-jun. Dynamical Lie Algebra Method for Nonlinear Triatomic Molecule Potential Energy Surface[J]. Nuclear Physics Review, 2002, 19(2): 103-106. DOI: 10.11804/NuclPhysRev.19.02.103 |
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| Authors: | DING Shi-liang FENG Dong-tai ZHEN Yu-jun |
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| Affiliation: | Theoretical Chemistry Institute of Shandong Universty; Jinan 250100; China |
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| Abstract: | The algebraic Hamiltonian for a triatomic molecule can be obtained by using dynamical Lie algebra method (the expansion coefficients are obtained by fitting spectroscopic data). Triatomic molecular potential energy surface (PES) is obtained by using coherent state to take the classical limits of algebraic Hamiltonian. This PES is applied to H 2O molecule, and the deduced force constant is in good agreement with the experimental data. |
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