化学
激发态
激发
偶极子
红外线的
谱线
波长
原子物理学
振荡器强度
吸收光谱法
分子物理学
星团(航天器)
斯塔克效应
紫外线
密度泛函理论
光学
计算化学
物理
有机化学
量子力学
天文
计算机科学
程序设计语言
作者
Nuerbiye Aizezi,Mei Xiang,Bumaliya Abulimiti,Qifan Liu
标识
DOI:10.1002/jccs.202200537
摘要
On the basis of density functional theory (DFT), the geometry and infrared spectrum of the (AlP)8 cluster have been calculated under external electric fields (EEFs). In addition, on the basis of time-dependent DFT, the ultraviolet–visible absorption spectra, oscillator strengths, wavelengths, and hole–electron orbits of the first 20 excited states have been calculated. Under EEFs, the energy of (AlP)8 gradually decreases, the dipole moment increases, and the molecular configuration significantly changes. In the infrared spectrum, the vibration frequency corresponding to the stretching vibration of the Al–P bond decreases, and a red shift occurs. With increasing EEF, the infrared spectrum splits and shows an obvious Stark effect; the ultraviolet absorption intensity is enhanced, and the molecular excitation energy decreases. Additionally, the excitation wavelength increases with increasing EEF. It is conclusively shown that the (AlP)8 cluster is easily excited under an EEF. Separation of the holes and electrons of the (AlP)8 cluster is obvious. Theoretical investigation of the spectra and excitation properties of (AlP)8 is an important step toward a comprehensive understanding of the effects of EEFs on the molecular structure, stability, and dynamics.
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