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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Probing the dependence of long-range, four-atom interactions on intermolecular orientation: 3. hydrogen and iodine
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Probing the dependence of long-range, four-atom interactions on intermolecular orientation: 3. hydrogen and iodine

机译：探索远程四原子相互作用对分子间取向的依赖性：3.氢和碘

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摘要

Two-laser, action spectroscopy experiments have been performed in the I_2B-X, ν′-0 spectral region on H _2???I_2 and D_2??? I_2 complexes to investigate the dependence of the H _2/D_2 + I_2 intermolecular interactions on orientation. The spectra contain features associated with at least two different conformers of the ground-state H_2/D_2??? I_2(X,ν′′ = 0) complexes; one conformer has a preferred T-shaped geometry with the H_2/D_2 moiety localized in a potential minimum that is orthogonal to the I-I bond axis, and the second conformer has a linear geometry with the H_2/D_2 moiety positioned in minima at either end of the I_2 molecule, along the bond axis. Those features associated with complexes containing para-H_2(j = 0), ortho-H_2(j = 1), ortho-D2(j = 0), and para-D 2(j = 1) are also assigned. The linear conformers are found to be more strongly bound than the T-shaped conformers with binding energies of 118.9(1.9) cm~(-1) versus 91.3-93.3 cm~(-1) for the ortho-H _2???I_2 complexes and 144.2(2.1) cm ~(-1) versus 107.9 cm~(-1) for the para-D_2? ??I_2 complexes, respectively. Electronic structure calculations of the complexes containing ICl and I_2 with H _2, He, Ne, and Ar were performed to reveal the nature of the interactions and to shed insight into the origins of the different binding energies. The most stable minima in the H_2/D_2 + I _2(B,ν′) excited-state potentials have T-shaped geometries. Calculated energies and probability amplitudes of the excited-state levels provide insight into the different excited-state intermolecular vibrational levels accessed by transitions of the two ground-state conformers.
机译：在H _2 ??? I_2和D_2 ???上的I_2B-X，ν'-0光谱区域中进行了两激光动作光谱实验。 I_2配合物以研究H _2 / D_2 + I_2分子间相互作用对取向的依赖性。该光谱包含与基态H_2 / D_2的至少两个不同构象子相关的特征。 I_2（X，ν''= 0）个复数;一个构象体具有优选的T形几何结构，其中H_2 / D_2部分位于与II键轴正交的电势最小值中，而第二个构象体具有线性几何结构，其中H_2 / D_2部分位于分子的任一端的最小值沿键轴的I_2分子。还指定了与包含对位H_2（j = 0），邻位H_2（j = 1），邻位D2（j = 0）和对位D 2（j = 1）的复合物相关的那些特征。发现线性构象异构体比T形构象异构体更牢固地结合，其结合能为118.9（1.9）cm〜（-1），而邻位H _2 ??? I_2为91.3-93.3 cm〜（-1）。配合物和144.2（2.1）cm〜（-1）与107.9 cm〜（-1）的对位D_2？ I_2复合物。电子结构计算包含ICl和I_2与H _2，He，Ne和Ar的配合物，以揭示相互作用的性质并深入了解不同结合能的起源。 H_2 / D_2 + I _2（B，ν'）激发态势中最稳定的极小值呈T形。计算出的激发态能级的能量和概率振幅提供了对通过两个基态构象异构体跃迁获得的不同激发态分子间振动能级的洞察力。

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