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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Microwave-Based Structure and Four-Dimensional Morphed Intermolecular Potential for HI-CO2
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Microwave-Based Structure and Four-Dimensional Morphed Intermolecular Potential for HI-CO2

机译：HI-CO2的微波基结构和四维形变分子间势

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Microwave spectra of the four isotopologue/isotopomers, HI-~(12)C~(16)O2, HI-~(12)C~(18)O2, HI-~(12)C~(18)O~(16)O, and HI— ~(12)C~(16)O~(18)O, have been recorded using pulsed-nozzle Fourier transform microwave spectroscopy. In the last two isotopomers, the heavy oxygen atom tilted toward and away from the HI moiety, respectively. Only b-type K_a = 1<-0 transitions were observed. Spectral analysis provided molecular parameters including rotational, centrifugal distortion, and quadrupole constants for each isotopomer. Then, a four-dimensional intermolecular energy surface of a HI—CO2 complex was generated, morphing the results of ab initio calculations to reproduce the experimental data. The morphed potential of HI—~(12)C~(16)O2 had two equivalent global minima with a well depth of 457(14) cm~(-1) characterized by a planar quasi-T-shaped structure with the hydrogen atom tilted toward the CO2 moiety, separated by a barrier of 181(17) cm~(-1). Also, a secondary minimum is present with a well depth of 405(14) cm~(-1) with a planar quasi-T-shaped structure with the hydrogen atom tilted away from the CO2 moiety. The ground state structure of HI—~(12)C~(16)O2 was determined to have a planar quasi-T-shaped geometry with R = 3.7717(1) A, theta_(OCI) = 82.30(1)°, theta_(CIH) = 71.55(1)°. The morphed potential obtained is now available for future studies of the dynamics of photoinitiated reactions of this complex.
机译：HI-〜（12）C〜（16）O2，HI-〜（12）C〜（18）O2，HI-〜（12）C〜（18）O〜（16）四种同位素/同位素异构体的微波光谱O，和HI-〜（12）C〜（16）O〜（18）O，已使用脉冲喷嘴傅里叶变换微波光谱法进行了记录。在最后两个同位异构体中，重氧原子分别朝向和远离HI部分倾斜。仅观察到b型K_a ＝ 1 ＜-0的转变。光谱分析提供了分子参数，包括每种同位素异构体的旋转，离心畸变和四极常数。然后，生成了HI-CO2络合物的三维分子间能表面，使从头计算的结果变形，从而重现了实验数据。 HI-〜（12）C〜（16）O2的形变势具有两个等效的全局最小值，阱深为457（14）cm〜（-1），其特征在于具有氢原子的平面准T形结构朝向CO2部分倾斜，由181（17）cm〜（-1）的势垒分隔。同样，存在具有阱深度为405（14）cm-1（-1）的次要最小值，其具有准T形平面结构，氢原子倾斜远离CO 2部分。确定HI-〜（12）C〜（16）O2的基态结构具有平面准T形几何形状，其中R = 3.7717（1）A，theta_（OCI）= 82.30（1）°，theta_ （CIH）＝ 71.55（1）°。现在获得的变位电势可用于该复合物的光引发反应的动力学的未来研究。

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