Rotational spectra of isotopic species of SO<sub>2</sub>F<sub>2</sub>: experimental and ab initio structures期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

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Rotational spectra of isotopic species of SO₂F₂: experimental and ab initio structures

Authors:	I Merke J Demaison

Institution:	^a Institut für Physikalische Chemie, RWTH Aachen, D-52056 Aachen, Germany ^b Diehl & Partner, Augustenstr. 46, D-80333 München, Germany ^c Laboratoire de Physique des Lasers, Atomes et Molécules, UMR CNRS 8523, Bât. P5, Université de Lille I, 59655 Villeneuve d'Ascq Cedex, France

Abstract:	The rotational spectra of ³⁴SO₂F₂ and S¹⁸O¹⁶OF₂ have been measured in their ground vibrational state between 9 and 110 GHz. Accurate rotational constants have been derived. Various experimental structures including the average structure have been determined. The ab initio structure has been calculated at the CCSD(T) level of theory. The different structures are compared and the best equilibrium structure is the ab initio structure: r_e(SO)=1.401 (3) Å, r_e(SF)=1.532 (3) Å, ∠_e(OSO)=124.91(20)°, ∠_e(FSF)=95.53 (20)°.

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