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首页> 外文期刊>The Journal of Chemical Physics >Rotational spectroscopy and dipole moment of cis-cis HOONO and DOONO
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Rotational spectroscopy and dipole moment of cis-cis HOONO and DOONO

机译:顺式和顺式HOONO和DOONO的旋转光谱和偶极矩

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The rotational spectrum of cis-cis HOONO has been studied over a broad range of frequencies,13-840 GHz,using pulsed beam Fourier-transform microwave spectroscopy and room-temperature flow cell submillimeter spectroscopy.The rotational spectrum of the deuterated isotopomer,cis-cis DOONO,has been studied over a subset of this range,84-640 GHz.Improved spectroscopic constants have been determined for HOONO,and the DOONO spectrum is analyzed for the first time.Weak-field Stark effect measurements in the region of 84-110 GHz have been employed to determine the molecular dipole moments of cis-cis HOONO [mu_a= 0.542(8) D,mu_b =0.918(15) D,mu=1.07(2) D] and DOONO [mu_a=0.517(9) D,mu_b=0.930(15) D,mu=1.06(2) D].The quadrupole coupling tensor in the principal inertial axis system for the ~(14)N nucleus has been determined to be X_(aa)=1.4907(25) MHz,x_(bb)=-4.5990(59) MHz,x_(ab)=3.17(147) MHz,and X_(cc)=3.1082(59) MHz.Coordinates of the H atom in the center-of-mass frame have been determined with use of the Kraitchman equations,|a_H| =0.516 A and |b_H|=1.171 A.The inertial defects of HOONO and DOONO are consistent with a planar equilibrium structure with significant out-of-plane H atom torsional motion.Comparisons of the present results are made to ab initio calculations.
机译:使用脉冲束傅立叶变换微波光谱和室温流动池亚毫米波光谱研究了13-840 GHz宽频率范围内的顺-顺HOONO旋转光谱。在此范围的一个子集(84-640 GHz)上研究了顺式DOONO。确定了HOONO的光谱常数,并首次分析了DOONO光谱。在84-640范围内的弱场Stark效应测量110 GHz已被用于确定顺式-顺式HOONO的分子偶极矩[mu_a = 0.542(8)D,mu_b = 0.918(15)D,mu = 1.07(2)D]和DOONO [mu_a = 0.517(9) D,mu_b = 0.930(15)D,mu = 1.06(2)D]。已确定主轴惯性轴系统中〜(14)N核的四极耦合张量为X_(aa)= 1.4907(25) )MHz,x_(bb)=-4.5990(59)MHz,x_(ab)= 3.17(147)MHz,X_(cc)= 3.1082(59)MHz.H原子在质心的坐标框架已确定h使用Kraitchman方程,| a_H | = 0.516 A和| b_H | = 1.171A。HOONO和DOONO的惯性缺陷与具有显着平面外H原子扭转运动的平面平衡结构一致。本计算的结果与从头算起。

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