Spectroscopic studies of ions and metal-containing molecules and complexes

在这个由化学结构和机制-化学部A计划资助的项目中，Wesleyan大学的Stewart Novick教授和SUNY采购的Stephen Cooke教授正在使用微波光谱技术研究氢气分子（H2）和其他含有金属原子的小分子的相互作用。 这些研究旨在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，包括那些含有所谓的锕系元素原子的分子系统，这些原子含有许多电子，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），这些分子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，让他们能够进行在自己的研究所不可能进行的实验。分子、离子和复合物通过激光烧蚀或脉冲高压放电结合超音速膨胀产生。对这些复合物、离子和分子的研究是用灵敏度高、分辨率高的脉冲射流傅里叶变换微波（FTMW）光谱技术进行的。 对分子氢和过渡金属化合物例如络合物H2-CuF、H2-CuCl、H2-AgCl和H2-AuCl之间的分子间相互作用的研究发现，键强度惊人地大（60 - 160千焦/摩尔）。 键合被发现是非常各向异性的，但氢保持其分子身份在所有的复合物研究。详细的光谱，几何形状和H2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离子，质子化水二聚体，其中最高水平的计算有质子共享两个沃茨之间的一半。也正在研究的是含铀和钍的分子，其中f-电子在成键中起重要作用。

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.