CO基态的偶极矩的量化计算研究  

The quantum chemical calculation for the dipole moment of ground state of CO

作　　者：黄丽娟[1] 郭迎春[1] 

机构地区：[1]华东师范大学物理系,上海200241

出　　处：《原子与分子物理学报》2013年第3期345-349,共5页Journal of Atomic and Molecular Physics

基　　金：中国自然科学基金(61275128)

摘　　要：运用MOLPRO软件,采用基组6-31G,6-31G(d),6-31G(2d,3f),aug-cc-pv5z,方法HF(Hartree-Fock)、CASSCF(完全活性空间自洽场)和MRCI(多参考组态相互作用),计算了CO的基态X1Σ+的偶极矩随核间距变化的12条曲线,与基于实验光谱数据的偶极矩在平衡位置的值以及在平衡位置的斜率进行了比较,结果表明,采用MRCI方法,aug-cc-pv5z基组的偶极矩曲线最为准确.平衡位置斜率的偏差小于1%.接着采用MRCI方法,aug-cc-pv5z基组计算得到了CO基态的势能曲线,进而通过求解核的薛定谔方程得到振动能级以及分子力常数,分子力常数与实验值符合的很好.The dipole moment curve of ground state of CO is calculated using the quantum chemical methods with MOLPRO software. The methods used include HF, CASSCF and MRCI. The basis sets used include 6-31G, 6-31G（d）, 6-31G（2d, 3f）and aug-cc-pv5z. 12 dipole moment curves dependent on nu- clear distance are obtained. The dipole moment values and the dipole moment slopes at equilibrium posi- tion are compared with the ones deduced from experimental spectral data. It is found the dipole moment from MRCI/aug-cc-pv5z is best. Its slope value at equilibrium position differs from the experimental ones by less than 1%. Then the potential curve of ground state of CO is calculated by MRCI/aug-cc-pv5z. Af- ter inserting the potential curve into the Schrodinger equation for nuclear, the vibrational energies and force constants are obtained. They are in good agreement with the experimental values.

关 键 词：量化计算 CO基态 偶极矩 势能曲线 

分 类 号：O561.1[理学—原子与分子物理] O561.3[理学—物理]