Equilibrium configuration of the 1u state of hydrogen molecular ion in a magnetic field.
Equilibrium configuration of the 1u state of hydrogen molecular ion in a magnetic field.
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DOI：
10.1063/1.4817331
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发表时间：
2013-08
期刊：
影响因子：
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通讯作者：
Xuanyu Song;C. Gong;Xiaofeng Wang;H. Qiao
中科院分区：
文献类型：
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作者：
Xuanyu Song;C. Gong;Xiaofeng Wang;H. Qiao
采用基于高斯基组的变分方法，研究了磁场与分子轴不平行时氢分子离子的1u态。在足够小的磁场强度下，平衡构型倾向于垂直取向，其中磁场与分子轴之间的（相对）取向θ为90°。随着场强的增加，平衡位形的取向θ减小，在10（9）G ~ 2.35 × 10（10）G之间既不是平行取向，也不是垂直取向。同时，越来越多的具有大取向的构型对于解离H + p变得不稳定。
Using the variational method based on the Gaussian basis set, the authors investigate the 1u state of hydrogen molecular ion in a non-parallel magnetic field with respect to the fixed molecular axis. At sufficiently small field strength, the equilibrium configuration prefers the perpendicular orientation, in which the (relative) orientation θ between the magnetic field and the molecular axis is 90°. With increasing field strength, the orientation θ of the equilibrium configuration decreases, and is neither the parallel orientation nor the perpendicular orientation at field strength between 10(9) G and 2.35 × 10(10) G. Meanwhile, more and more configurations with large orientations become unstable with respect to the dissociation H + p.