The Renner effect in triatomic molecules with application to CH+, MgNC and NH2.
The Renner effect in triatomic molecules with application to CH+, MgNC and NH2.
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三原子分子中的雷纳效应应用于 CH、MgNC 和 NH2。
DOI：
10.1016/s1386-1425(01)00668-0
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发表时间：
2002
期刊：
影响因子：
--
通讯作者：
P. Bunker
中科院分区：
文献类型：
--
作者：
P. Jensen;T. Odaka;W. Kraemer;Tsuneo Hirano;P. Bunker
我们发展了一种基于变分方法的计算程序，用于计算处于电子态的三原子分子在线性核构型下变得简并的共振能。在这样的电子态下，由电子轨道角动量引起的耦合是非常显著的，称为Renner效应。我们把它和自旋-轨道耦合的影响包括在我们的程序中。我们已经将程序发展到可以计算谱线强度的程度，从而可以模拟吸收光谱和发射光谱。为了深入了解本征态的本质，我们引入并计算了态的整体弯曲概率密度函数f(ρ)。通过将本征函数投影到Born-Oppenheimer基上，我们确定了与单个Born-Oppenheimer态Φelec(−)和Φelec(+)相关的概率密度函数f+(−)和f−(ρ)。在给定的温度下，所有本征态的f(ρ)的玻尔兹曼平均值给出了弯曲概率分布函数F(ρ)，这与库仑爆炸成像实验的结果有关。我们回顾了我们的工作，并将其应用于CH2+、MgNc和NH2分子，所有这些分子都是天体物理感兴趣的。
We have developed a computational procedure, based on the variational method, for the calculation of the rovibronic energies of a triatomic molecule in an electronic state that become degenerate at the linear nuclear configuration. In such an electronic state the coupling caused by the electronic orbital angular momentum is very significant and it is called the Renner effect. We include it, and the effect of spin–orbit coupling, in our program. We have developed the procedure to the point where spectral line intensities can be calculated so that absorption and emission spectra can be simulated. In order to gain insight into the nature of the eigenfunctions, we have introduced and calculated the overall bending probability density function f(ρ) of the states. By projecting the eigenfunctions onto the Born-Oppenheimer basis, we have determined the probability density functions f+(ρ) and f−(ρ) associated with the individual Born-Oppenheimer states Φelec(−)and Φelec(+). At a given temperature the Boltzmann averaged value of the f(ρ) over all the eigenstates gives the bending probability distribution function F(ρ), and this can be related to the result of a Coulomb Explosion Imaging (CEI) experiment. We review our work and apply it to the molecules CH2+, MgNC and NH2, all of which are of astrophysical interest.