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首页> 外文期刊>Chemistry: A European journal >The interaction of water and dibromine in the gas phase:an investigation of the complex H_2O…Br_2 by rotational spectroscopy and Ab initio calculations
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The interaction of water and dibromine in the gas phase:an investigation of the complex H_2O…Br_2 by rotational spectroscopy and Ab initio calculations

机译：水和二溴在气相中的相互作用：通过旋转光谱和从头算计算研究复杂的H_2O…Br_2

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The ground-state rotational spectra of eight isotopomers of a complex formed by water and dibromine in the gas phase were observed by pulsedjet.Fourier transform microwave spectroscopy.The spectroscopic constants B_0,C_O,triangle open_Jtriangle open_(JK),X_(aa)(Br_x)(x-ifor inner, o for outer),{X_(bb)(Br_x)-X_(cc)(Br_x)} and M_(bb)(Br_x) were determined for H_2O…~(81)Br~(79)Br,H_2O…~(79)Br~(79)Br and D_2O…~(81)Br~(81)Br and HDO…~(81)Br~(81)Br,only(B_0+C_0)/2,triangle open_(J),the X_(aa)(Br_x)and M_(bb)(Br_x)were determinable.The spectroscopic constants were interpreted on the basis of several modelsof the complex to give information about its geometry,binding strength and the extent of electronic rearrangement on complex formation.The molecule H_2O…Br_2 has C_s symmetry with a pyramidal configuration at O.The zero-point effective quantites r(O…Br_i)-2.8506(1)A and psi_0=46.8(i)~0,where psi is the angle between the C_2 axis of H_2O and the O…Br-Br internuclear axis,were obtained under the assumption of monomer geometries unchanged by complexation.Ab initio calculations,carried out at the aug-cc-pUDZ/MP_2 level of theory,gave the equilibrium values r_e(O…Br_i)=2.7908 A and psi_e=45.7deg and confirmed the collinearity of the O…Br-Br nuclei.The potential energy function V(psi),also determined ab initio.showed that the wavenumber required for inversion of the configuration at O in the zero-point state is only 9 cm~(-1),By interpretingthe Br nuclear quadrupole coupling constants,the fractions #delta#(O->Br_0)=0.050(2) of an electron were determined to be transferred from O to Br_i and Br_i to Br_o,respectively,when the complex is formed.The complex is relatively weak,as indicated by the small value k_#sigma#=9.8(2)Nm~(-1) of the intermolecular stretching force constant obtained from triangle open _J.A comparison of the properties,similarly determined,of H_2O…Br_2,H_2O…BrCl,H_2O…ClF and H_2O…ICl is presented.
机译：脉冲水射流观察傅里叶变换微波光谱法研究了水和二溴在气相中由水和二溴形成的配合物的八个同位异构体的基态旋转光谱。光谱常数B_0，C_O，三角形开放_三角形开放_（JK），X_（aa）（对于H_2O…〜（81）Br〜（）确定Br_x）（内部为x-i，外部为o），{X_（bb）（Br_x）-X_（cc）（Br_x）}和M_（bb）（Br_x）确定。 79）Br，H_2O…〜（79）Br〜（79）Br和D_2O…〜（81）Br〜（81）Br和HDO…〜（81）Br〜（81）Br，仅（B_0 + C_0）/ 2，可以确定三角形open_（J），X_（aa）（Br_x）和M_（bb）（Br_x）。在复合物的几种模型的基础上解释了光谱常数，以提供有关其几何形状，结合强度和H_2O…Br_2分子具有C_s对称性且在O处呈金字塔构型。零点有效量子点r（O ... Br_i）-2.8506（1）A和psi_0 = 46.8（i）〜 0，其中psi是H_2O的C_2轴与O…Br-Br核间轴之间的夹角，在t下得到从头算起，在理论水平上从aug-cc-pUDZ / MP_2进行，给定平衡值r_e（O…Br_i）= 2.7908 A和psi_e = 45.7deg，并确认了共线性还从头确定了势能函数V（psi），表明零位态下O处构型反转所需的波数仅为9 cm〜（-1） ，通过解释Br核四极偶合常数，当形成配合物时，确定电子的分数＃delta＃（O-> Br_0）= 0.050（2）分别从O转移到Br_i和从Br_i转移到Br_o。由三角形开口_J获得的分子间拉伸力常数的小值k_＃sigma＃= 9.8（2）Nm〜（-1）表示该复合物相对较弱.H_2O的性质比较（同样确定）提出了…Br_2，H_2O…BrCl，H_2O…ClF和H_2O…IC1。

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