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中文摘要：
采用含时密度泛函（Time-dependent density functional theory）TDDFT／6—311＋＋g（d，p）方法研究了一氧化硅分子能量最低的10个单重激发态的激发波长和跃迁振子强度等激发光谱参数．同时利用原子与分子物理相关理论分析了外电场对一氧化硅分子激发光谱的影响规律．得到的结论是，随外电场强度增强，一氧化硅分子激发态跃迁光谱向可见光区域发生红移．该结果为通过外电场调制材料发光特性提供了理论支持．
英文摘要：
The present work is devoted to the study on absorption spectra properties, such as transition wavelengths and oscillator strengths, of the lowest ten singlet excited states for SiO radical by emplo- ying time-dependent density functional theory, TDDFT/TD-B3P86 with basis set 6-311-＋--[-g （d, p） level. At the same time, the effects of different external electric fields on the transition spectra of excit- ed states for SiO radical are explored according to the atomic and molecular theories. The transition wavelength peaks of the lowest five singlet excited states for SiO radical have the trend to visible light region. The investigation will play an important theoretical guidance role on the study and development of a novel high-efficiency luminescence material which can emit light with various wavelengths in range of visible light controlled by external electric fields.
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