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.
基态磁矩的结果也很符合实验，我们也还计算了某些低能级之间的E2跃迁几率及分支比。
The agreement with experiment is fair. The ground state magnetic moments and reduced E2 transition probabilities between some low-lying states are also calculated.
铯133原子发射一个细的微波谱线当它的第55个电子从受激态轨道跳回基态时(跃迁)。
Cesium-133 atoms emit a thin microwave spectral line when its 55th electron jumps back from an excited state orbital to its ground state (transition).
结合近场光学显微镜，利用菌紫质M态和基态之间的跃迁，对BR-D96N样品作了静态近场光存储特性的研究。
With near-field optical microscope, the static photochromic property of BR-D96N film is investigated based on its transition between B state and M state.
计算了此两种氨基酸从基态到最低激发态的跃迁能。
The transition energy from the ground state to the lowest excited state of these two amino acids is also calculated.
计算了此两种氨基酸从基态到最低激发态的跃迁能。
The transition energy from the ground state to the lowest excited state of these two amino acids has also been calculated.
在PM3/CIS水平上计算了它们的电子光谱，得到了由基态到各激发态的垂直跃迁能和相应的振子强度。
At PM3/CIS level, the vertical excitation spectra were calculated and the vertical excitation energies and corresponding oscillator strength from the ground states to the excited states are obtained.
在PM3/CIS水平上计算了它们的电子光谱，得到了由基态到各激发态的垂直跃迁能和相应的振子强度。
At PM3/CIS level, the vertical excitation spectra were calculated and the vertical excitation energies and corresponding oscillator strength from the ground states to the excited states are obtained.
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