Fourier transform emission spectroscopy of the TiF radical in the 407 nm region

Imajo, Takashi; Kobayashi, Yuki; Nakashima, Yoshihiro; Tanaka, Keiichi; Tanaka, Takehiko

doi:10.1016/j.jms.2004.10.013

Cited by 20 publications

(8 citation statements)

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“…We examine here ZrF, which has not been investigated spectroscopically and has been the subject of only a few quantum chemistry calculations, , while TiF and TiCl are known to have the X 4 Φ structure. , Since the ligand field is expected to be stronger in the fluoride than in the chloride, owing to the smaller ionic radius of F – and the resulting smaller internuclear distances, the d 2 s configuration might be more strongly split and thus favor the quartet high spin configurations. Here we show that the doublet configuration is the lowest in energy, although quartet configurations have also been observed experimentally with lesser intensity, showing that they are low lying.…”

Section: Introductionmentioning

confidence: 99%

Determination of the Ground Electronic State in Transition Metal Halides: ZrF

et al. 2011

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International audienceThe spectroscopy of the ZrF radical, produced by a laser ablation-molecular beam experimental setup, has been investigated for the first time using a two-color two-photon (1 + 1′) REMPI scheme and time-of-flight (TOF) mass spectrometry detection. The region of intense bands 400-470 nm has been studied, based upon the first spectroscopic observations of the isovalent ZrCl radical by Carroll and Daly.(1) The overall spectrum observed is complex. However, simultaneous and individual ion detection of the five naturally occurring isotopologues of ZrF has provided a crucial means of identifying band origins and characterization via the isotopic shift, δiso, of the numerous vibronic transitions recorded. Hence, five (0-0) transitions, of which only two were free of overlap with other transitions, have been identified. The most intense (0-0) transition at 23113 cm-1 presented an unambiguously characteristic RQP rotational structure. From rotational contour simulations of the observed spectra, the nature of the ground electronic state is found to be unambiguously of 2Δ symmetry, leading to the assignment of this band as (0-0) 2Δ ← X2Δ at 23113 cm-1. A set of transitions (1-0) 2Δ ← X2Δ at 22105 cm-1 and (2-0) 2Φ ← X2Δ at 22944 cm-1 involving the X2Δ state has also been identified and analyzed. Furthermore, a second series of transitions with lesser intensity has also been related to the long-lived metastable 4Σ- state: (3-0) 4Π-1/2 ← 4Σ- at 21801 cm-1, (2-0) 4Π-1/2 ← 4Σ- at 21285 cm-1 and (2-0) 4Σ- ← 4Σ- at 23568 cm-1. These spectroscopic assignments are supported by MRCI ab initio calculations, performed using the MOLPRO quantum chemistry package, and show that the low-lying excited states of the ZrF radical are the 4Σ- and 4Φ states lying at 2383 and 4179 cm-1 respectively above the ground X 2Δ state. The difference in the nature of ground state and ordering of the first electronic states with TiF (X 4Φ)(2-4) and ZrCl,(5) respectively, is examined in terms of the ligand field theory (LFT)(7) applied to diatomic molecules. These results give a precise description of the electronic structure of the low lying electronic states of the ZrF transition metal radical

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Section: Introductionmentioning

confidence: 99%

Determination of the Ground Electronic State in Transition Metal Halides: ZrF

et al. 2011

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“…当前，通过各种手段以获得大量的光谱信息从而进一步了解和掌握物质的结构与性能已成为许多研究领域的一个热点课题 [1][2][3][4][5] 。特别是在天体物理、等离子体物理、材料物理等学科领域中，精确的谱线数据尤为重要 [5] 。因此，为获得分子内更为完善的光谱信息，近年来，实验上各种研究方法应运而生，包括激光诱导的荧光光谱技术 [6] ，傅立叶转换分光计测量光谱技术 [7,8] ，光外差磁旋转速度调制光谱技术 [9] 等。同时，理论上基于量子理论的研究工作也取得了一些进展 [10][11][12][13] 。这些方法为分子光谱的研究做出了巨大贡献。然而，由于受实验条件和量子理论方法本身的限制，对于大多数体系，人们只获得了跃迁谱线中能量相对较低的跃迁谱线子集合，而更为人们所关心的那部分更高振转激发态的跃迁谱线数据仍然十分缺乏。氮化硼(BN)一直是人们重点研究的材料分子之一 [14,15] ，它不仅具有良好的电绝缘性和高的导热性能，而且还具有很强的化学稳定性。在高温条件下也具有良好的润滑性，同时氮化硼还具有很强的中子吸收能力。随着对氮化硼的不断研究，人们发现不同结构的氮化硼还有很多的优良特性，如氮化硼具有六角相 (hBN) 、立方相 (cBN) 、六方相 (wBN) 、 EBN(E ＝ Explosion)等结构 [14] 。由于该材料不同的结构性能，在各种领域都被广泛的应用。近年来，它又成为了薄膜材料方面的主要合成对象之一 [15] [5] ，若分别用上标()和()标注较高和较低能级状态的相关项，那么电子在不同的能级之间发生跃迁时，态-态跃迁能量差可表示为 [5] , , , , , ,…”

Section: 引言unclassified

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樊¹

2011

APP

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By the analytical formula which is deduced to obtain P-branch transitional spectra of diatomic molecule in Sun's previous work, the emission spectral lines up to J = 80 those may not be available experimentally or quantum mechanically for (2, 1) band in 1 b -1 a   electronic state transition of BN molecule were investigated in this work. This study suggests important physical information for those who are working in BN molecular structure.

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“…The pure rotational transitions in all four spin components were observed giving unassailable evidence for the assignment of the ground state as a 4 U state. The more recent experimental studies of TiF by Takashi Imajo et al [22] and Ram et al [23] have reinvestigated the emission spectra in the 407 nm region and in the 4200-15 000 cm À1 region. Two new transitions, 4 U-4 U and 4 D-4 U, with DX = ±1 have been observed using the Fourier transform spectrometer.…”

Section: Introductionmentioning

confidence: 99%

The laser-induced fluorescence spectroscopy of TiF in the ultraviolet region

Zhang

Guo

et al. 2009

Journal of Molecular Spectroscopy

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a b s t r a c tThe laser-induced fluorescence (LIF) spectrum of jet-cooled 48 TiF has been obtained in the wavelength region of 245-270 nm for the first time. Six pairs of vibronic bands were observed and assigned to two new transitions [37.8] 4 U-X 4 U and 4 D-X 4 U. Rotational analysis was carried out for the (m 0 = 0-3 to m 00 = 0) vibrational bands of the [37.8] 4 U 3/2 -X 4 U 3/2 and [37.8] 4 U 5/2 -X 4 U 5/2 subbands, and also, the (m 0 , 0) and (m 0 +1, 0) vibrational bands of the 4 D 1/2 -X 4 U 3/2 and 4 D 3/2-X 4 U 5/2 subbands. The effective equilibrium molecular constants for the [37.8] 4 U 3/2 and [37.8] 4 U 3/2 upper states were determined. In addition, lifetime measurements were carried out for all of the observed bands under collision-free conditions. On the basis of the spectroscopic constants and lifetime measurements, the electronic transitions involved in the observed high-lying electronic states are discussed.

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Fourier transform emission spectroscopy of the TiF radical in the 407 nm region

Cited by 20 publications

References 16 publications

Determination of the Ground Electronic State in Transition Metal Halides: ZrF

Determination of the Ground Electronic State in Transition Metal Halides: ZrF

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The laser-induced fluorescence spectroscopy of TiF in the ultraviolet region

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