Revisiting the nature of the ZnO ground state: Influence of spin–orbit coupling

Boughdiri, Salima; Tangour, Bahoueddine; Teichteil, Christian; Barthelat, Jean‐Claude; Leininger, Thierry

doi:10.1016/j.cplett.2008.06.091

Cited by 9 publications

(18 citation statements)

References 13 publications

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“…These measurements have confirmed the 1 R + ground state and the presence of a low-lying 3 P i excited state. These results are consistent with theoretical predictions and previous low-resolution experiments [22][23][24][25][26][27][30][31][32].…”

Section: Discussionsupporting

confidence: 95%

“…Theoretical predictions of the anharmonic constant, x e x e , are 5.83 [26] and 6.04 cm À1 [27]. This study estimates x e = 738 cm À1 , which agrees reasonably well with theory and the PES values; however, in this work, x e x e = 4.88 cm À1 -slightly lower than theory.…”

Section: Discussionsupporting

confidence: 79%

“…Over a decade later, in accompaniment to the PES work done by Fancher et al [22], Bauschlicher and Partridge [26] performed more accurate calculations, which produced a (slightly) higher D 0 , T e , and x e and a shorter r e than the original prediction. Recent calculations by Boughdiri et al, which included spin-orbit interactions [27], resulted in similar values to Bauschlicher and Partridge. Other theoretical investigations have examined ZnO in relation to bonding trends of the 3d metal monoxides in their ground [28] and/or excited states [29][30][31], or in comparison to similar molecules like CaO or ZnF [32].…”

Section: Introductionsupporting

confidence: 70%

“…This study estimates x e = 738 cm À1 , which agrees reasonably well with theory and the PES values; however, in this work, x e x e = 4.88 cm À1 -slightly lower than theory. Somewhat better agreement is found for the a 3 P i state, where theoretical values fall in the range x e $ 525-590 cm À1 [26,27,31,32] and x e x e $ 4.36-4.76 cm À1 [26,27]. In this work, the constants are estimated to be x e $ 562 cm À1 and x e x e $ 4.76 cm À1 , respectively.…”

Section: Discussionmentioning

confidence: 59%

“…Theoretical values for the vibrational frequency, x e , in the X 1 R + state range from 727 to 766 cm À1 [26,27,31,32], while PES studies have yielded x e in the range 720 (20) to 805(40) cm À1 [22][23][24]. Theoretical predictions of the anharmonic constant, x e x e , are 5.83 [26] and 6.04 cm À1 [27].…”

Section: Discussionmentioning

confidence: 93%

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The pure rotational spectrum of ZnO in the X1Σ+ and a3Πi states

Zack

Pulliam

Ziurys

2009

Journal of Molecular Spectroscopy

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Section: Discussionsupporting

confidence: 95%

Section: Discussionsupporting

confidence: 79%

Section: Introductionsupporting

confidence: 70%

Section: Discussionmentioning

confidence: 59%

Section: Discussionmentioning

confidence: 93%

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The pure rotational spectrum of ZnO in the X1Σ+ and a3Πi states

Zack

Pulliam

Ziurys

2009

Journal of Molecular Spectroscopy

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A theoretical study of standard heat of formation of systems involving in the zinc reduction of silicon tetrachloride

2014

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The gas phase zinc reduction of silicon tetrachloride produces the silicon for solar cells. While this reaction provides a new low-cost production route for silicon materials for photovoltaic cells, little is known about the chemistry of this process. Theoretical methods, based on quantum chemistry predictions, in the gas phase, are now fully capable of providing molecular thermochemistry and kinetic parameters with sufficient accuracy for modeling purposes. This kind of kinetic information is crucial for reactor design and scale-up of reaction systems. In this spirit, we have developed two test sets, one for silicon and another for zinc compounds, for evaluating the performance of various computational methods: density functional theory (B3LYP, BH and HLYP, BMK, and M05-2X), and composite methods (G3 and CBS-QB3). The new generation of DFT methods BMK and M05-2X and the composite CBS-QB3 method allow to predict the standard heat of formation, Delta H-f(0), of the silicon compounds with MAD of, respectively, 7, 13, and 15 kJ mol(-1), whereas the previous DFT methods are less reliable. At least triple zeta, for basis set, is needed in order to predict correctly the standard heat of formation. For the zinc compounds, BMK, B3LYP, and CBS-QB3 are the best performing methods for the calculation of Delta H-f(0) with MADs of 24, 25, and 28 kJ mol(-1), respectively. We recommend BMK and CBS-QB3 methods for investigating the new solar silicon process

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The ZnO2+ dication in the gas phase

Fišer

Polák

2013

Chemical Physics Letters

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Revisiting the nature of the ZnO ground state: Influence of spin–orbit coupling

Cited by 9 publications

References 13 publications

The pure rotational spectrum of ZnO in the X1Σ+ and a3Πi states

The pure rotational spectrum of ZnO in the X1Σ+ and a3Πi states

A theoretical study of standard heat of formation of systems involving in the zinc reduction of silicon tetrachloride

The ZnO2+ dication in the gas phase

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