| HCl~x(x=0,+1)基态的结构与解析势能函数 |
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| 引用本文： | 熊保库,陈东,陈敬东,王林,施德恒.HCl~x(x=0,+1)基态的结构与解析势能函数[J].安徽大学学报(自然科学版),2011,35(5):37-41. |
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| 作者姓名： | 熊保库 陈东 陈敬东 王林 施德恒 |
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| 作者单位： | 信阳师范学院物理电子工程学院,河南信阳,464000 |
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| 基金项目： | 国家自然科学基金资助项目(10574039);河南省高校创新人才培养工程基金资助项目(2008HASTIT008) |
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| 摘 要： | 利用原子分子反应静力学的有关原理,导出HCl(X1Σ+)分子和HCl+(X2Π)离子的合理离解极限.对HCl(X1Σ+)分子采用二次组态相互作用方法(QCISD),对HCl+(X2Π)离子采用耦合簇理论方法(CCSD(T)),计算二者的基态平衡几何、离解能和谐振频率,且对它们的基态进行单点能扫描计算.用最小二乘法拟合出Murrel-Sorbie势能函数,据此计算它们的光谱常数(Be、αe和ωee),此常数与实验数据符合得很好.
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| 关 键 词： | HCl HCl+ 基态 分子结构与势能函数 Murrell-Sorbie函数 |
Structures and analytical potential energy function of the ground states for HClx(x=0, +1) |
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| XIONG Bao-ku,CHEN Dong,CHEN Jing-dong,WANG Lin,SHI De-heng.Structures and analytical potential energy function of the ground states for HClx(x=0, +1)[J].Journal of Anhui University(Natural Sciences),2011,35(5):37-41. |
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| Authors: | XIONG Bao-ku CHEN Dong CHEN Jing-dong WANG Lin SHI De-heng |
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| Institution: | (College of Physics and Electronic Engineering,Xinyang Normal University,Xinyang 464000,China) |
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| Abstract: | The reasonable dissociation limits of ground states of HCl(X1Σ+)and HCl +(X2Π) were attained by using the molecular reaction dynamics theory.The equilibrium geometries,the harmonic frequencies and the dissociation energies about the HCl(X1Σ+)and HCl +(X2Π) states were calculated by quaratic CI for HCl(X1Σ+) and coupled-cluster theory method for HCl +(X2Π).After scanning the whole potential curves for ground states,we got a least square fitted to the Murrell-Sorbie functions.At last,the spectroscopy constants(Be、αe and ωeχe)of each state were calculated according to the M-S functions,they were in good agreement with the experimental data. |
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| Keywords: | HCl HCl + ground state molecular structure and potential energy function Murrell-Sorbie function |
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