Matrix Infrared Spectra and DFT Calculations of the Reactive MH_x (x=1,2, and 3), (H_2)MH_2, MH_2~+, and MH_4~- (M=Sc, Y, and La) Species

Xuefeng Wang; George V. Chertihin; Lester Andrews

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Matrix Infrared Spectra and DFT Calculations of the Reactive MH_x (x=1,2, and 3), (H_2)MH_2, MH_2~+, and MH_4~- (M=Sc, Y, and La) Species

机译：活性MH_x（x = 1,2和3），（H_2）MH_2，MH_2〜+和MH_4〜-（M = Sc，Y和La）物种的基质红外光谱和DFT计算

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Laser-ablated Sc, Y, and La react with molecular hydrogen to give MH, MH_2~+, MH_2, MH_3, and MH_4~- (M = Sc, Y, and La) during condensation in excess argon for characterization by matrix infrared spectroscopy. Annealing forms the dihydrogen complex (H_2)MH_2, which can be reduced to MH_4~- by electron capture. The (HD)MHD complex exchanges hydrogen positions on broadband photolysis of form primarily the (D_2)MH_2 complex. Doping the samples with CCl_4 to capture ablated electrons markedly increases the MH_2~+ infrared band intensities and decreases the MH_4~- absorptions. Further annealing produces higher (H_2)_2MH_2 complexes, which also exchange hydrogen positions. The reaction products are identified by deuterium and deuterium hydride isotopic substitution. DFT and MP2 theoretical calculations are employed to predict geometries and vibrational frequencies of these novel molecules, complexes, anions, and cations. Charged species from laser-ablation contribute more to the spectra of group 3 reaction products than for any other transition metal. Experiments using solid neon and pure deuterium provide complementary spectra and favor the higher (H_2)_2-MH_2 complexes.

机译：激光烧蚀后的Sc，Y和La与分子氢反应，在过量的氩气冷凝过程中产生MH，MH_2〜+，MH_2，MH_3和MH_4〜-（M = Sc，Y和La），用于基质红外光谱表征。退火形成二氢配合物（H_2）MH_2，可以通过电子捕获将其还原为MH_4-。（HD）MHD配合物主要在（D_2）MH_2配合物的宽带光解作用下交换氢位置。用CCl_4掺杂样品以捕获被烧蚀的电子显着增加了MH_2〜+红外波段的强度并降低了MH_4〜-的吸收。进一步退火产生更高的（H_2）_2MH_2配合物，它们也交换氢位置。通过氘和氢化氘同位素取代来鉴定反应产物。 DFT和MP2理论计算用于预测这些新型分子，络合物，阴离子和阳离子的几何形状和振动频率。与其他过渡金属相比，激光烧蚀产生的带电物质对第3组反应产物的光谱贡献更大。使用固体氖和纯氘的实验提供了互补的光谱，并倾向于使用较高的（H_2）_2-MH_2配合物。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2002年第40期|共13页
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Xuefeng Wang; George V. Chertihin; Lester Andrews;
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中图分类物理化学（理论化学）、化学物理学;
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机译：活性MH_x（x = 1,2和3），（H_2）MH_2，MH_2〜+和MH_4〜-（M = Sc，Y和La）物种的基质红外光谱和DFT计算
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机译：基质分离氧化铀物种的红外光谱。

Matrix Infrared Spectra and DFT Calculations of the Reactive MH_x (x=1,2, and 3), (H_2)MH_2, MH_2~+, and MH_4~- (M=Sc, Y, and La) Species

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