本研究拟用低温氢基质隔离红外光谱方法，结合量子化学理论计算，研究共价型（氢桥键）三元金属氢化物的化学键，电子结构及化学性能。我们用氢即作为反应试剂，又作为基质隔离主体分子，通过激光加热固体样品，或通过激光溅射金属靶产生的金属原子和反应物分子反应，在低温氢基质中获得目标分子，随后用红外光谱技术对隔离分子结构和化学反应机理进行深入研究。本研究首先选定隔离的Mg(BH4)2分子，结合红外光谱及量子化学理论计算，对Mg-H-B “氢桥键”的分子振动模进行归属，从而研究这种分子结构特征。在此基础上，将进一步研究 M(BH4)2和M(AlH4)2（M为第二主族金属原子及第一过渡金属原子）等分子中类似的氢桥键结构，从而揭示这类金属氢桥键的成键规律。

Laser-ablated Mg atoms are deposited in low temperature solid hydrogen that is doped with B2H6 to give ternary metal hydrides. Annealing and irradiation with UV-VIS induce metal hydrides reacting with H2 to give Mg(BH4)2 with hydrogen bridge bond, which are identified through FTIR spectra, isotopic substitutions, and quantum chemical calculations. The bonding characters are investigated by atom-in-molecule (AIM), electron localization function (ELF), and natural bond orbital (NBO) analysises. Furthermore we will investigate the following ternary metal hydrides: 1) M(BH4)2 (M = group 2 metals); 2) M(AlH4)2 (M = group 2 metals); 3) M(BH4)2 (M = first row transition metals). The results of this study will give new approach to understand the hydrogen bridge bonding in ternary metal hydrides.