分析表明，同位素替代改变了晶格振动的频谱，对无辐射跃迁产生很大的影响。
It has been shown that the isotope substitution changes the spectrum of lattice vibration, and brings forth a great influence on the non-radiative transition.
用密度泛函方法计算了复合物的基态结构、振动频率和电子跃迁能。
Density functional theory calculations were carried out to examine the structure and normal mode frequencies of the ground state of the complex and its electronic transition energies.
同时又利用最新的平衡振动常数计算了o_2~+的上下态rkr势，用rkr势的结果计算了四重态跃迁的不同振动带的frank-condon因子。
Furthermore the rkr potential curves of both the a and b quartet states of o_2~+ were derived based on the latest equilibrium constants and franck-condon factors were listed in this thesis as well.
同时又利用最新的平衡振动常数计算了o_2~+的上下态rkr势，用rkr势的结果计算了四重态跃迁的不同振动带的frank-condon因子。
Furthermore the rkr potential curves of both the a and b quartet states of o_2~+ were derived based on the latest equilibrium constants and franck-condon factors were listed in this thesis as well.
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