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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Characterization of the X ~1A_1 and A ~2B_2 electronic states of titanium dioxide, TiO2
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Characterization of the X ~1A_1 and A ~2B_2 electronic states of titanium dioxide, TiO2

机译：二氧化钛TiO2的X〜1A_1和A〜2B_2电子态的表征

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摘要

The strong band system at 536 nm, tentatively assigned as the A ~1B_2 <- X ~1A_1(000-000) vibronic transition, in TiO2 has been recorded at a spectral resolution of 40 MHz, both field free and in the presence of a static electric field. The Stark induced shifts were analyzed to determine the permanent electric dipole moments of 6.33 ± 0.07 D and 2.55± 0.08 D for the X ~1A_1 and A ~1B_2 state, respectively. The bond angle, θ, and length, R_(Ti-O), for the A ~1B_2 state were determined to be 100.1° and 1.704 A. The dispersed fluorescence was analyzed to determine the v_2 bending frequency, ω_2 (a_1), of 322 ± 6 cm~(-1). A molecular orbital model is used to rationalize the change in bonding upon excitation and the results compared with electronic structure predictions.
机译：在TiO2中记录到的536 nm的强带系统暂定为A〜1B_2 <-X〜1A_1（000-000）的电子跃迁，其光谱分辨率为40 MHz，无场且存在静电场。分析了斯塔克感应的位移，以确定X〜1A_1和A〜1B_2状态的永久电偶极矩分别为6.33±0.07 D和2.55±0.08D。确定A〜1B_2态的键角θ和长度R_（Ti-O）为100.1°和1.704A。分析分散的荧光以确定v的v_2弯曲频率ω_2（a_1）。 322±6厘米〜（-1）分子轨道模型用于合理化激发时键合的变化，并将结果与​​电子结构预测相比较。

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