Ab initio study on vibrational dipole moments of XH+ molecular ions: X = 24Mg, 40Ca, 64Zn, 88Sr, 114Cd, 138Ba, 174Yb and 202Hg
Ab initio study on vibrational dipole moments of XH+ molecular ions: X = 24Mg, 40Ca, 64Zn, 88Sr, 114Cd, 138Ba, 174Yb and 202Hg
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DOI：
10.1088/0953-4075/43/24/245102
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发表时间：
2010-12
期刊：
影响因子：
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通讯作者：
M. Abe;M. Kajita;M. Hada;Y. Moriwaki
中科院分区：
文献类型：
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作者：
M. Abe;M. Kajita;M. Hada;Y. Moriwaki
采用完全活性空间二级微扰理论方法，对XH+分子离子（X = 24 Mg，40 Ca，64 Zn，88 Sr，114 Cd，138 Ba，174 Yb和202 Hg）的电子基态电偶极矩振动矩阵元进行了理论估算.由于大的转动常数和零的X-核自旋，这些分子有利于局域到单个（v，J，F）态，其中v，J，F分别是振动，转动和超精细态的量子数。偶极矩的信息是非常有用的讨论周期的分子离子局域化的（v，J，F）=（0，0，1/2）的状态，也是周期保持在这个状态，这是有限的相互作用与黑体辐射。实验和我们的理论光谱常数的协议，确保我们的结果的准确性。振动的永久和过渡偶极矩得到了特别照顾的精度在数值积分。自发辐射率计算振动偶极矩和跃迁能。
The vibrational matrix elements of electric dipole moments were theoretically estimated for the electronic ground state of XH+ molecular ions (X = 24Mg, 40Ca, 64Zn, 88Sr, 114Cd, 138Ba, 174Yb and 202Hg) using the complete active space second-order perturbation theory method. Because of the large rotational constant and zero X-nuclear spin, these molecules are advantageous to be localized to a single (v, J, F) state, where v, J, F are quantum numbers of the vibrational, rotational and hyperfine states, respectively. The information of the dipole moments is very useful to discuss the period to localize the molecular ion to the (v, J, F) = (0, 0, 1/2) state and also the period to remain in this state, which is limited by the interaction with the black body radiation. The agreement of experimental and our theoretical spectroscopic constants ensures the accuracy of our results. Vibrational permanent and transition dipole moments were obtained with special care of accuracy in numerical integration. Spontaneous emission rates were calculated from the vibrational dipole moments and transition energies.