Spectroscopic studies of ions and metal-containing molecules and complexes

在这项由化学结构和机制-化学部计划资助的项目中，卫斯理大学的斯图尔特·诺维克教授和纽约州立大学的斯蒂芬·库克教授正在使用微波光谱技术研究氢气分子(H2)与其他包含金属原子的小分子的相互作用。这些研究试图促进我们对原子如何相互作用形成分子，以及分子如何相互作用的理解。Novick-Cooke团队还在探索其他分子系统，包括那些包含所谓榄系元素原子的分子系统，这些元素包含许多电子，可能形成不寻常的化学键，以及含有缺失电子的含碳分子(使它们成为正离子)，这与星际介质中的分子形成有关。该项目涉及研究生、本科生和博士后研究人员。诺维克和库克共用的实验室向许多科学参观者开放，使他们能够进行在他们自己的机构中不可能进行的实验。分子、离子和络合物要么是通过激光烧蚀产生的，要么是通过脉冲高压放电结合超音速膨胀产生的。利用脉冲喷注傅里叶变换微波(FTMW)光谱这一灵敏而强大的高分辨率技术，对这些配合物、离子和分子进行了研究。研究了分子氢与过渡金属化合物的分子间相互作用，如H_2-CuF、H_2-CuCL、H_2-AgCl和H_2AuCl，发现它们的键强度大得惊人(60-160千焦耳/摩尔)。成键是非常各向异性的，但在所有研究的络合物中，氢保持了它的分子同一性。H_2的详细光谱、几何构型和与CuO、ZnO、ZnS、AGF和AUF的结合正在研究中。正离子研究包括所谓的Zundel ion，即质子化水二聚体，其中最高水平的计算是两个水域之间共享质子的一半。还在研究的还有含铀和钍的分子，其中f电子在成键过程中起着重要作用。

In this project funded by the Chemistry Structure and Mechanisms-A Program of the Chemistry Division, Professors Stewart Novick of Wesleyan University and Stephen Cooke of SUNY Purchase are using a microwave spectroscopy technique to study the interactions of hydrogen gas molecules (H2) and other small molecules that contain metal atoms. These studies seek to advance our understanding of how atoms interact to form molecules, and how molecules interact with each other. The Novick-Cooke team is also exploring other molecular systems, including those containing atoms of the so-called actinide elements, which contain many electrons and may form unusual chemical bonds and carbon-containing molecules with missing electrons (making them positive ions) which are implicated in molecule formation in the interstellar medium. This project involves graduate, undergraduate and post-doctoral researchers. The laboratory shared by Novick and Cooke is opened to many scientific visitors, allowing them to perform experiments that would be impossible for them in their home institution.The molecules, ions, and complexes are produced either by laser ablation or pulsed high voltage discharges coupled with supersonic expansion. The studies on these complexes, ions, and molecules are performed with the exquisitely sensitive and powerful high resolution technique of pulsed-jet Fourier transform microwave (FTMW) spectroscopy. The investigations of the intermolecular interactions between molecular hydrogen and transition metal compounds, for example the complexes H2-CuF, H2-CuCl, H2-AgCl, and H2 AuCl and have found that the bond strengths are surprisingly large (60 - 160 kilojoules per mole). The bonding is found to be very anisotropic but yet the hydrogen maintains its molecular identity in all the complexes studied. The detailed spectra, geometry and binding of H2 with CuO, ZnO, ZnS, AgF, and AuF are being investigated. The positive ion studies include the so-called Zundel ion, protonated water dimer, where the highest level calculations have the proton shared half-way between the two waters. Also being studied are uranium- and thorium-containing molecules where the f-electrons play an important role in the bonding.